polybutylene adipate terephthalate

A random copolymer of adipic acid, 1,4-butanediol and terephthalic acid.


ARISTOLOCHIC ACID II

An aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions and by a nitro group at position 10.


polybutylene succinate adipate

A random copolymer of adipic acid, 1,4-butanediol and succinic acid.


ARISTOLOCHIC ACID C

An aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, and by a nitro group at position 10.


ARISTOLOCHIC D

An aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, by a methoxy group at position 8, and by a nitro group at position 10.


A carbobicyclic compound that is 1,2,3,4,5,6-hexahydroazulene substituted by methyl groups at positions 1S and 4S and by an isoproyl group at position 7. It is a sesquiterpene synthesised by heterologous expression of a sesquiterpene cyclase from the deep-sea fungus Spiromastix sp.


adenosine 2',5'-bisphosphate(4-)

Major species at pH 7.3


dicamba-methyl

The methyl ester of dicamba.


The deoxy form of the rare sugar L-fructose.


D-fuculose

A fuculose with D-configuration.


A deuterated compound that is  lysergic acid diethylamide in which the three methyl hydrogens are replaced by deuterium.


A deuterated compound that is amitriptyline in which three hydrogen atoms of the methyl group are replaced by deuterium.


A dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid.


A deuterated compound that is diazepam in which all eight hydrogen atoms of the methyl and phenyl groups are replaced by deuterium.


A retinoid anion that is the conjugate base of all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


.ALPHA.-TOCOPHERYLOXYACETIC ACID

A monocarboxylic acid that is (R,R,R)-alpha-tocopherol in which the hydroxy group at position 6 is replaced by a carboxymethoxy group. It is a nonhydrolyzable ether analog of vitamin E that exhibits anticancer properties.


tirzepatide

A 39-amino acid linear polypeptide which is conjugated to a C20 fatty diacid moiety via a linker connected to lysine-20. It is a dual glucose-dependent insulinotropic polypeptide and glucagon-like peptide-1 agonist used for the management of type 2 diabetes mellitus.


An ammonium ion derivative that is the conjugate acid of neopine arising from protonation of the tertiary amino group; major species at pH 7.3.


A diterpenoid isolated from the liverwort Mylia verrucosa.


A diterpenoid isolated from Chloroflexus aurantiacus.


lydicene

A carbotricyclic compound that is 2,3,4,4a,5,6,6a,7,10,11-decahydro-1H-cyclohepta[a]naphthalene substituted by methyl groups at positions 2, 2, 4a, 6a, and 9, respectively (the 4aR,6aS-stereoisomer).


A polyunsaturated fatty aldehyde that is nonanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown.


name: 13-(3-pentyl-2-oxiranyl)-(8Z,11Z)-8,11-tridecadienoic acid methyl ester


5-deoxy-5-aminoshikimic acid zwitterion

Major microspecies at pH 7.3.


4-hydroxy-4-methylglutamic acid

A non-proteinogenic alpha-amino acid that is glutamic acid substituted by a hydroxy and a methyl group at position 4.


4-hydroxy-4-methyl-L-glutamic acid

A 4-hydroxy-4-methylglutamic acid that has L-configuration.


A nona-2,4,6-trienal in which the double bonds at positions 2 and 4 adopt trans-configuration and the double bond at position 6 adopts cis-configuration.


8(9)-EET methyl ester

A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 8(9)-EET with methanol.


dimethyl sebacate

A fatty acid methyl ester that is sebacic acid  in which both carboxy groups are replaced by methoxycarbonyl groups.


dimethyl azelate

A fatty acid methyl ester that is nonanedioic acid in which both carboxy groups are replaced by methoxycarbonyl groups.


A primary aliphatic amine that is 3-aminopropan-1-ol in which the hydroxy group is replaced by a (2-ethylhexyl)oxy group.


An N-acylpiperidine that is piperidin-4-amine substituted at position 1 by a furan-2-ylcarbonyl group.


An aminopiperidine that is piperidin-3-amine substituted by a [(prop-2-en-1-yl)oxy]carbonyl group at position 1.


A pyrrolidin-2-one substituted by 6-carboxyhexyl and 3-hydroxyoctyl groups at positions 1 and 2, respectively. It is a potent prostaglandin EP4 receptor agonist (Ki=35 nM).


A member of the class of indoles that is 1H-indole which is substituted at position 1 by a pentyl group and at position 3 by a (4-methoxyphenyl)acetyl group. It is a synthetic cannabinoid with relatively poor affinity for both CB1 (Ki = 1064 nM) and CB2 (Ki = 444 nM) receptors.


An oligopeptide comprising of L-threonine, L-proline, L-proline, L-alanine, glycine, L-proline, L-aspartic acid, L-valine, glycine, L-proline, and L-arginine amino acids joined in sequence by peptide linkages. It is isolated from the venoms of three species of New World pit vipers from the subfamily, Crotalinae.


Major species at pH 7.3


An isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by a methyl group at position 1 and by hydroxy groups at positions 6 and 7.


L-leuciniumyl group

The organic cationic group formed from L-leucinium; the major structure at pH 7.3 of the L-leucyl group, formed by protonation of the alpha-amino group.


N-terminal N-acetyl-L-leucyl residue

An N-terminal alpha-amino-acid residue derived from N-acetyl-L-leucine.


A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzoic acid with the amino group of 2,3-dimethylaniline.


DERIVATIVE 2


Derivative 3


DERIVATIVE 4


DERIVATIVE 5


DERIVATIVE 6


DERIVATIVE 7


DERIVATIVE 8


DERIVATIVE 9


DERIVATIVE 10


DERIVATIVE 12


DERIVATIVE 13


3-hexenyl isovalerate

A fatty acid ester resulting from the formal condensation of the carboxy group of isovaleric acid with the hydroxy group of hex-3-en-1-ol.


trans-3-hexenyl isovalerate

A 3-hexenyl isovalerate in which the double bond adopts trans-configuration.


A synthetic beta-D-glucoside that is a branched pentasaccharide derivative consisting of two glucose residues, two rhamnose residues (out of which one is acetylated at the 2nd position) and one N-acetylglucosamine residue with at the reducing end an aminoethyl linker allowing for efficient conjugation to a carrier protein. The basic structure (i.e. without the linker) is the pentasaccharide repeat unit of the O25B major serotype within the extraintestinal pathogenic E. coli (ExPEC) group which expresses a unique O-antigen.


A 2-formylglutarate(2-) that has S-configuration.


A synthetic beta-D-glucoside that is a branched decasaccharide derivative consisting of two beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the other unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein.


A synthetic beta-D-glucoside that is a branched pentadecasaccharide derivative consisting of three beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the adjacent unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein.


GlyTouCan G08590QR

A composition-only glycan consisting of three hexosyl groups and one acetaminohexosyl group (identities and connectivity unknown). Composition: Hex3 HexNAc1.


A member of the class of monofluorobenzenes that is benzene substituted by 5-amino-4-cyano-1H-imidazol-1-yl, fluoro, and morpholin-4-yl groups at positions 1, 3 and 4, respectively.


A member of the clas of purines that is 9H-purine substituted by 3,4-dimethoxyphenyl, aminocarbonyl, and 4-(4-methylpiperazin-1-yl)-3-nitrophenyl groups at positions 2, 6 and 9, respectively. It is an inhibitor of EGFR and a potential anticancer agent.


A synthetic alpha-L-rhamnoside consisting of a linear trisaccharide of beta-D-glucosyl, beta-D-glucosyl and 2-O-acetyl-alpha-L-rhamnosyl residues linked sequentially (1->6) and (1->3), to the beta-D-glucosyl residue are also linked alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end RhaNAc residue allows for efficient conjugation to a carrier protein.


omega-hydroxy-medium-chain fatty acid

A omega-hydroxy-fatty acid with a chain length ranging from C6 to C12.


A omega-hydroxy-fatty acid with a chain length ranging from C23 to C26.


A synthetic alpha-D-glucoside that is a branched decasaccharide derivative consisting of alpha-L-rhamnosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-glucosyl residues linked sequentially (1->3) and (1->4), to the alpha-D-glucosyl residue at the reducing end are also linked alpha-L-rhamnosyl and beta-D-glucosyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end Glc residue allows for efficient conjugation to a carrier protein.


omega-hydroxy-short-chain fatty acid

A omega-hydroxy-fatty acid with a chain length of less than C6.


N-hydroxyguanidinium

A guanidinium ion that is the conjugate acid of N-hydroxyguanidine, resulting from the protonation of the imine nitrogen; Major species at pH 7.3.


(2E)-2-aminobut-2-enoic acid zwitterion

Major species at pH 7.3


chloro fatty acid

Any halo fatty acid containing at least one chloro substituent.


A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-leucyl-L-phenylalanine; major species at pH 7.3.


A dipeptide obtained by formal condensation of the carboxy group of 4-chloro-L-phenylalanine with the amino group of glycine.


An ortho-fused polycyclic arene, or derivative thereof, that consists of 9H-fluorene bearing an acetamido substituent at position 2.


hydroperoxy monounsaturated fatty acid

Any monounsaturated fatty acid carrying one or more hydroperoxy substituents.


hydroperoxy unsaturated fatty acid

Any unsaturated fatty acid carrying one or more hydroperoxy substituents.


A polysaccharide derivative with a pentasaccharide repeat unit consisting of alpha-D-glucosyl, 2-O-acetyl-alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues all linked (1->3), to the alpha-glucosyl residue of which are attached a beta-D-glucosyl residue and an alpha-L-rhamnosyl residue via (1->6) and (1->3) linkages respectively, with all repeat units being linked (1->4). The repeat unit corresponds to that of the native Escherichia coli serotype O25B O-antigen.


A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Gly-Lys; major species at pH 7.3.


GlyTouCan G09084RP

A composition-only glycan consisting of six hexosyl groups, seven acetaminohexosyl groups and two 6-deoxyhexosyl groups (identities and connectivity unknown). Composition: Hex6 HexNAc7 dHex2.


cortalcerone

Antibiotic produced by some fungi.


The 5beta-stereoisomer of bufol.


Polymeric sulfated hyaluronan, degree of sulfation 1.2


Polymeric sulfated hyaluronan, degree of sulfation 3.5


Trideca-sulfo-hyaluronan-hexasaccharide, degree of sulfation 4.3


25-hydroxyvitamin D3 sulfate(1-)

A steroid sulfate oxoanion that is the conjugate base of 25-hydroxyvitamin D3 sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


A secondary carboxamide resulting from the formal condensation of the carboxy group of {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetic acid with the amino group of 6-[(3-amino-1H-pyrazol-1-yl)methyl]pyridine-3-carbonitrile. It is a selective, orally available T-type calcium channel blocker that is being studied as a potential new treatment in epilepsy.


An S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-benzyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3.


An S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-hydroxy-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3.


cyathadiol

A tricyclic diterpenoid with formula C20H32O2.


An S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-methyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3.


cyathatriol

A tricyclic diterpenoid with formula C20H32O3. It is produced by the bird's nest fungus Cyathus earlei.


An amino hexasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl, alpha-D-galactosyl, 6-azido-beta-D-galactosyl and (at the reducing end) beta-D-glucose residues linked sequentially (1->2), (1->3), (1->3), (1->4) and (1->4). An azido-globo H analogue, it can be conjugated to the diphtheria toxoid cross-reactive material CRM197 for vaccination with C34 adjuvant in mice.


A tricyclic diterpenoid with formula C22H34O4. It is produced by the bird's nest fungus Cyathus earlei.


11-O-acetylcyathin A3

Major species at pH 7.3


erinacine Q2

Majoor species at pH 7.3


erinacine Q

Major species at pH 7.3


N-acetyl-S-hydroxy-L-cysteine

An L-cysteine derivative that is L-cysteine in which the thiol and amino groups are replaced by hydroxysulfanediyl and acetylamino groups, respectively.


N-acetyl-S-methyl-L-cysteine

The S-methyl derivative of N-acetyl-L-cysteine.


N-acetyl-S-benzyl-L-cysteine

The S-benzyl derivative of N-acetyl-L-cysteine.


An amino hexasaccharide derivative that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp (CHEBI:194350), the reducing-end residue of which is linked glycosidically to a 5-aminopentyl group linker.


queuosine 5'-phosphate(2-)

Major species at pH 7.3


An S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-phenyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3.


(-)-vernolate

A vernolate that is the conjugate base of (-)-vernolic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


GlyTouCan G08691QG

A composition-only glycan consisting of four hexosyl groups, one acetaminohexosyl group and two 6-deoxyhexosyl groups (identities and connectivity unknown). Composition: Hex4 HexNAc1 dHex2.


GlyTouCan G09197ZW

A composition-only glycan consisting of six hexosyl groups, four acetaminohexosyl groups and one 6-deoxyhexosyl group (identities and connectivity unknown). Composition: Hex6 HexNAc4 dHex1.


A member of the class of chromenes that is 4H-chromene substituted by amino, cyano, 2-methoxyphenyl, and dimethylamino groups at positions 2, 3, 4 and 7, respectively. It exhibits anti-angiogenic activity.


(S)-mevalonolactone

A 4-hydroxy-4-methyloxan-2-one that has (S)-configuration.


mevalonolactone

A racemate comprising equimolar amounts of (R)-mevalonolactone and (S)-mevalonolactone.


queuosine 5'-phosphate(1-) residue

A negatively charged group obtained by removal of a proton from the phosphate group of queuosine 5'-phosphate residue. Major species at pH 7.3.


rhodoquinones

Rhodoquinone (RQ) is a modified ubiquinone, where the methoxyl group in position 3 is replaced by an amino group.


An octadecenoate that is the conjugate base of (10E)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An octadeca-9,11-dienoate having 9-trans,11-trans-stereochemistry.


A hydroxy fatty acid anion that is the conjugate base of 10-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An octadecadienoate that is the conjugate base of (5Z,8Z)-octadecadienoic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


10-hydroxypalmitic acid

A hydroxypalmitic acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 10.


(10E)-octadecenoic acid

An octadecenoic acid with a trans-double bond at position C-10.


A tricosene in which the double bond at position 7 has cis-configuration.


A member of the class of piperidines that is piperidine substituted by ethyl and 2-methylbutyl groups at positions 1 and 3, respectively.


A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'S,3S)-configuration.


A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'R,3R)-configuration.


A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'S,3R)-configuration.


A 1-ethyl-3-(2-methylbutyl)piperidine that has (2'R,3S)-configuration.


AcGly-Ser(O-L-alpha-D-Hep)-Gly-Leu

A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue  acetylated on nitrogen and its serine residue L-glycero-alpha-D-heptosylated on oxygen.


tricosene

An alkene that is tricosane carrying 1 double bond (the position of the double bond is unspecified).


Gly-Ser-Gly-Leu

A synthetic tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence.


A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of L-glycero-alpha-D-manno-heptopyranose.


A primary ammonium ion that is the conjugate acid of 4-aminobenzoic acid resulting from the protonation of the amino group.


aminobenzoic acid

A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.


AcGly-Ser(O-D-alpha-D-Hep)-Gly-Leu

A derivatised tetrapeptide in which a parent tetrapeptide comprising glycine, L-serine, glycine and L-leucine residues coupled in sequence, has its terminal glycine residue acetylated on nitrogen and its serine residue D-glycero-alpha-D-heptosylated on oxygen.


A glycosyl group obtained by removing the hydroxy group from the hemiacetal function of D-glycero-alpha-D-manno-heptopyranose.


A retinoid anion that is the conjugate base of 4-hydroxy-all-trans-13,14-dihydroretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A retinoid that is all-trans-13,14-dihydroretinoic acid substituted by a hydroxy group at position 4.


An oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3.


(5Z,8Z)-octadecadienoic acid

An octadecadienoic acid having two double bonds located at positions 5 and 8 (the 5Z,8Z-geoisomer).


flavocillin

A penicillin in which the substituent at position 6 of the penam ring is a [3-(4-oxo-4H-chromen-2-yl)benzoyl]nitrilo group.


pentaphenylphosphorane

A member of the class of phosphoranes that is phosphorane in which all 5 hydrogen's are replaced by phenyl groups.


Major species at pH 7.3


Major species at pH 7.3. Conjugated acid of CHEBI:45674. Published in DOI:10.1016/S1381-1177(00)00111-9


Conjugate base of muramyl dipeptide. Major species at pH 7.3.


(S)-4-aminopentanoic acid zwitterion

Major species at pH 7.3. Published in DOI:10.1039/C6CY01625A


name: 3-guanidinopropane sulfonic acid zwitterion

description: Zwitterionic form of 3-guanidinopropane sulfonic acid arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3.


A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 15-deoxy-Delta(12,14)-prostaglandin J2-S-glutathione conjugate; major species at pH 7.3.


The trialkylammonium ion resulting from the protonation of the amino group of oripavine; Major species at pH 7.3.


4-p-coumaroylquinic acid

A cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid.


broclozone

An isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-bromo-4-chlorobenzyl group at position 2 and two methyl groups at position 4. It is DOXP-inhibiting herbicide developed by KingAgroot with both foliar and soil activity, and expected to be launched in China in 2025.


(11R)-methyl carlactonoate

Major species at pH 7.3


A peptide cation that is the conjugate acid of argipressin, arising from the protonation of the N-terminal amino group and the guanidino group; major species at pH 7.3.


(E,E)-2,4-hexadienyl acetate

A 2,4-hexadienyl acetate that has two trans double bonds at positions 2 and 4.


A secondary ammonium ion that is the conjugate acid of heliamine resulting from the protonation of the amino group; Major species at pH 7.3.


(RS)-mevalonate

A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position.


An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.


A hydroxy monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxy-3-methylpentanoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


Product of reaction described in DOI:10.1016/S0040-4039(00)96715-7


muramine

A dibenzazecine alkaloid that is 5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one substituted by a methyl group at position 6 and by methoxy groups at positions 3, 4, 10, and 11.


A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid; major species at pH 7.3.


indolauxipyr

A fluoroindole that is indole substituted by a 4-amino-6-carboxy-5-chloro-3-fluoropyridin-2-yl group at position 6 and by a fluoro group at position 7. It is a herbicide developed by Corteva Agriscience and sold as the corresponding ester, indolauxipyr-cyanomethyl.


indolauxipyr-cyanomethyl

A carboxylic ester resulting from the formal condensation of the carboxy group of indolauxipyr with hydroxyacetonitrile. It is a herbicide developed by Corteva Agriscience.


SEPIAPTERIN

A sepiapterin with L configuration.


A quaternary ammonium ion that is (S)-cis-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group.


flerovium atom

A carbon group element atom with a symbol Fl and atomic number 114.


nihonium atom

A boron group element atom with a symbol Nh and atomic number 113.


moscovium atom

A pnictogen atom with a symbol Mc and atomic number 115.


livermorium atom

A chalcogen atom with a symbol Lv and atomic number 116.


tennessine atom

A halogen atom with a symbol Ts and atomic number 117.


oganesson atom

A p-block element atom with a symbol Og and atomic number 118.


A branched amino hexasaccharide, denoted Le(a)Le(x), consisting of a tetrasaccharide backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucosamine residues linked glycosidically in a (1->3), (1->3), (1->4) sequence, the N-acetyl-beta-D-glucosaminyl and reducing-end N-acetyl-D-glucosamine residues of which also carry alpha-L-fucosyl residues via (1->4) and (1->3) glycosidic linkages respectively. The mouse anti-Le(a) monoclonal antibody SPM 522 has been reported to bind to Le(a)Le(x)  better than to Le(a) alone.


6-O-demethylthebaine zwitterion

Major species at pH 7.3


N-methyl-L-valine residue

A L-valine residue that is substituted by a methyl group on the backbone nitrogen atom. A post-translational modification occurring on several Val residues on the precursor protein of the fungal peptide macrocycle omphalotin A.


(±)-adrenaline

A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen.


dual action dynamin inhibitor


Dynamin inhibitor.


A secondary ammonium ion that is the conjugate acid of perivine obtained by protonation of the secondary amino group; major species at pH 7.3.


Stryphnusin

This compound belongs to the class of organic compounds known as o-bromophenols. Brominated marine phenethylamine derivative.


Geobarrettin A

Bromoindole alkaloid


Geobarrettin B

Bromoindole alkaloid


Geobarrettin C

Indolecarboxamide derivative


BARETTIN

Natural compound belonging to the class of alpha amino acids and derivatives, found in Geodia barretti


Aromatic heteropolycyclic compound present in Geodia barretti


A bromoindole that is 1H-indole substituted by 2-(trimethylazaniumyl)ethenyl and bromo groups at positions 3 and 6, respectively. It is isolated from the marine sponge Geodia barretti.


Bromotryptophane derivative


Bromotryptophan derivative present in Geodia Barretti


cyclo(Pro-Arg)

A homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of proline with the acid and amino groups of arginine. It is found in the deep-sea sponge Geodia barretti.


An  amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine.


2-aminopentanoic acid

An alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group.


A 3beta-sterol that is  zymosterol substituted by a 4alpha-methyl group.


2-chloro-3-oxoadipic acid

An oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3.


PROPACHLOR

An anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent.


Ianthelline

Bromotyrosine derivative found in Aiolochroia crassa, Stryphnus fortis


diketopiperazine Trp-Arg present in the deep-sea sponge Geodia barretti


uranidine

A quinolone that is quinolin-4(1H)-one substituted by hydroxy groups at positions 3, 5, and 8. It is isolated from the sponge Aplysina aerophoba.


A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(5-hydroxyindol-3-yl)pyruvic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


Ala-Ala zwitterion

A dipeptide zwitterion resulting from the transfer of a proton from the carboxy to the amino group of Ala-Ala; major species at pH 7.3.


The (Z)-isomer of oct-2-enal.


GRAVACRIDONDIOL

An acridone derivative with formula C19H19NO5. It is isolated from the roots of Ruta graveolens and Thamnosma rhodesica.


Major microspecies at pH 7.3.


An organic anionic group obtained by deprotonation of the phosphate OH groups of any tRNA 3'-terminal nucleotidyl-cytidyl-cytidyl-adenosyl-cytidyl-cytidyl-adenosine residue; major species at pH 7.3.


Achimugu mEC2

Structure compound isolated from methanol extract of Eucalyptus camaldulensis


Major species at pH 7.3


desferrioxamine B(1+)

A primary aliphatic ammonium ion that is the conjugate acid of desferrioxamine B; major species at pH 7.3.


Gly-Gly residue

A glycine-glycine dipeptide residue


Xaa-L-proline zwitterion

A dipeptide with a C-terminal L-proline residue; major microspecies at pH 7.3.


Casein Kinase I Inhibitor, D4476

Casein Kinase I Inhibitor, D4476


3-[(2,4,6-Trimethoxy-phenyl)-methylene]-indolin-2-one


poly(caprolactone)

A homopolymer macromolecule, prepared from epsilon-caprolactone. Major species at pH 7.3


N-methyl-L-aspartate residue

An L-alpha-amino acid residue that is L-aspartate residue residue bearing a single methyl substituent at the N-position.


poly(1,4-butylene succinate)

Major species at pH 7.3


N(alpha)-methyl-L-histidine residue

An L-alpha-amino acid residue that is L-histidine residue bearing a single methyl substituent at the N(alpha)-position.


A cycloalkatriene that is cyclohexane carrying three double bonds at positions 1, 2 and 3. It is a highly strained isomer of benzene.


A peptide anion that is the conjugate base of gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the three carboxy groups and protonation of both amino groups; major species at pH 7.3.


A glycopeptide anion that is the conjugate base of tat-BP, arising from deprotonation of the three carboxy groups and protonation of the amino group; major species at pH 7.3.


A carbohydrate acid derivative anion arising  from deprotonation of the carboxy group of GlcNAc-1,6-anhMurNAc; major species at pH 7.3.


A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-tripeptide; major species at pH 7.3.


A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-pentapeptide; major species at pH 7.3.


Group A carbohydrate

A polysaccharide composed of a [3)-alpha-Rhap-(1->2)-alpha-Rhap-(1->]n rhamnose polysaccharide backbone with a beta-D-GlcpNAc side-chain modification on every alpha-1,2-linked rhamnose. A bacterial peptidoglycan-anchored surface rhamnose polysaccharide that is essential for growth of Streptococcus pyogenes and contributes to its ability to infect the human host.


(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one


Gly-Gly-Gly zwitterion

A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Gly. Major microspecies at pH 7.3.


glycoalkaloid

A glycoside that is a compound containing one or more hydrophilic glycoside moieties combined with an alkaloid. Found in Solanaceae plants such as courgettes, paprika, aubergines, tomatoes and potatoes.


Major microspecies at pH 7.3.


An organic cation that is the conjugate acid of (S)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3.


An organic cation that is the conjugate acid of (S)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3.


A member of the class of phenols that is phenol substituted by hydroxymethyl and pentyl groups at positions 2 and 3, respectively.


A decenal in which the C=C bond is located at the 8-9 position.


An 8-decenal in which the double bond has Z configuration.


A member of the class of pyridines that is pyridine carrying a hexyl substituent at position 2.


A diester that is pentanedioic acid in which the carboxy groups are replaced by (4-formyl-2-methoxyphenoxy)carbonyl and {[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl groups.


vanilpyruvate

A 2-oxo monocarboxylic acid anion that is the conjugate base of vanilpyruvic acid, arising from deprotonation of the carboxy group; Major species at pH 7.3.


A dialkyl ketone that is 4-methylheptane substituted by an oxo group at position 3.


diethyl 2-sulfanylbutanedioate

A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion.


A deuterated compound that is harmine in which all three hydrogen atoms of the methoxy group are replaced by deuterium.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the aspartyl amino group of Asp-Met. Major species at pH 7.3.


Novel Bioactive compund for pancreatic cancer


alkenylbenzene

A member of the class of benzenes that is benzene substituted with one or more alkenyl groups. It is a group of naturally occurring compounds that are synthesized as secondary metabolites in various plants, including nutmeg and basil.


N-(2-hydroxyphenyl)malonamic acid

A dicarboxylic acid monoamide that is malonamic acid in which the amino group is substituted by a (2-hydroxyphenyl)amino group.


A 2-benzoxazolinone that is substituted by a methoxy group at position 6.


A phenol substituted by amino and methoxy groups at positions 2 and 5, respectively.


Major microspecies at pH 7.3.


A spermidine in which four carbon atoms have been replaced by the (13)C isotope.


A diol that is hexadecane substituted by hydroxy groups at positions 1 and 16.


Novel antimicroial-Chemical Compound


3-Hydroxykynurenine glucoside

Primary molecular ultraviolet filter of the human eye lens


corn oil

An oil extracted from the germ of Zea mays. Typical fatty acid composition is 52% linoleic acid, 31% oleic acid, 13% palmitic acid, 3% stearic acid, and 1% linolenic acid. It also contains significant amounts of vitamin E.


A butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and a hydroxy group at position 4.


gentamicin X2 cation (4+)

Major microspecies at pH 7.3.


geneticin cation(4+)

Major microspecies at pH 7.3.


orobanchol ABC-rings

An indenofuran that is (3aS,8bR)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, hydroxy, methyl, and methyl groups at positions 2, 3, 4, 8, and 8, respectively.


An N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-glutamic acid. Major microspecies at pH 7.3.


A conjugated sterol that is produced by the tRNA-dependent addition of L-aspartate to the 3beta-OH group of ergosterol. Major microspecies at pH 7.3.


An N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-aspartic acid. Major microspecies at pH 7.3.


artemether

An artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria.


A polysaccharide composed of alpha-D-mannose joined by a (1->4)-linkage to a poly[3-O-methyl-alpha-D-mannosyl] group which is further linked to a 1-O,3-O-dimethyl-alpha-D-mannose via a (1->4)-linkage.


xyloketal B

A xyloketal with formula C20H26O5. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast.


PRUNIFLORONE R

A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7, 3-methylbut-2-en-1-yl group at position 2, methoxy group at position 3, and a 3-hydroxy-3-methylbutyl group at position 8. It is isolated from the stems of Cratoxylum cochinchinense and exhibits anticancer activity.


xyloketal

A group of natural compounds isolated from the marine mangrove fungus Xylaria sp. 2508 that have multiple pharmacological and therapeutic properties.


xyloketal A

A xyloketal with formula C27H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast.


xyloketal D

A xyloketal with formula C15H18O4. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast.


xyloketal E

A xyloketal with formula C26H36O6. It was initially isolated from the mangrove fungus Xylaria sp. from the South China sea coast.


A polysaccharide derivative that is the O-antigen polysaccharide from Klebsiella pneumoniae, the repeating unit of which consists of alternating disaccharides of beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose and beta-D-galactofuranosyl-(1->3)-alpha-D-galactopyranose.


A polysaccharide derivative that is the K2 capsular polysaccharide from Klebsiella pneumoniae, the repeating unit of which consists of a linear trisaccharide of D-galactose,  D-mannose and D-glucose residues with a side group of a further D-glucose residue.


meta-phosphoric acid

meta-Phosphoric acid is a polymer form of phosphoric acid


loganetin

An iridoid monoterpenoid that is methyl (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate substituted at positions 1 and 6 by hydroxy groups and at postion 7 by a methyl group; the aglycone of loganin.


A hydroxy monounsaturated fatty acid anion that is the conjugate base of (12Z)-10-hydroxyoctadec-12-enoic acid, resulting from the deprotonation of the carboxy group; major species at pH 7.3.


A hydroxy fatty acid anion that is the conjugate base of 10,13-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An L-alanine derivative that is L-alanine in which one of the methyl hydrogens is substituted by an acridonyl group. It is a flourescent probe used for monitoring conformational changes in proteins.


proINDY

A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and acetyloxy groups at positions 2, 3 and 5, respectively. It is the prodrug of INDY.


An organic disulfide that is mitomycin C in which the amino group at position 7 is replaced by a {2-[(4-nitrophenyl)disulfanyl]ethyl}amino group. It is a derivative of mitomycin C with activity against a range of tumour cell lines and xenografts.


Lacto-N-decaose

Human milk oligosaccharide (HMO)


Lacto-N-neodecaose

Human milk oligosaccharide (HMO


Fucosyldisialyllacto-N-hexaose I

Human Milk Oligosaccharide (HMO)


azodopa

An azobenzene whose structure comprises of benzene-1,2-diol and N,N-dimethyl-2-phenylethanamine linked by a N=N double bond. It is a photoswitchable dopamine agonist.


An ornithine derivative in which one of the hydrogens at position 5 is replaced by a fluoromethyl group. It is an irreversible inhibitor of ornithine aminotransferase.


INTERMEDINE

A thirteen amino acid peptide hormone consisting of N-acetyl-L-Ser, L-Tyr, L-Ser, L-Met, L-Glu, L-His, L-Phe, L-Arg, L-Trp, Gly, L-Lys, L-Pro and L-valinamide units joined in sequence by peptide linkages. It is an endogenous melanocortin receptor agonist that exhibits anti-inflammatory activity.


name: L-cysteine coenzyme A disulfide(4-) residue


An acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of trans-2,3-dehydroadipyl-CoA.


Intermediate in milk oligosaccharide biosynthesis


INDY

A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and hydroxy groups at positions 2, 3 and 5, respectively. It is an ATP-competitive inhibitor of Dyrk1A and Dyrk1B (IC50 of 0.24 muM and 0.23 muM, respectively).


This compound belongs to the class of organic compounds known as monosaccharides


A member of the class of coumarins that is 2H-chromen-2-one substituted by 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl, methyl, and diethylamino groups at positions 3, 4 and 7, respectively. It is a thiol-reactive fluorescent dye.


A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-ethylsuccinic acid.


An imidazolidine-2,4-dione that is  hydantoin substituted by a hydroxy group at position 5.


This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.


10,13-dihydroxyoctadecanoic acid

A hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 10 and 13.


trans-azodopa

The trans isomer of azodopa.


cis-azodopa

The cis isomer of azodopa.


A tetrahydrofolyl glutamate consisting of a 10-formyltetrahydrofolyl group linked via an amide bond to a gamma-glutamyl chain of 5 residues.


Dinheic acid

An unsaturated fatty acid found in vernix caseosa.


Meanjinic acid

An unsaturated fatty acid with 20 carbons and two double bonds (in the n-12 and n-15 position) detected in vernix caseosa.


protectin D1(1-)

A dihydroxydocosahexaenoate that is the conjugate base of protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3.


bile acid sulfate conjugate

A bile acid which is conjugated to a sulfate group.


bile acid glucuronide conjugate

A bile acid which is conjugated to glucoronic acid.


bile acid hydroxylation conjugate

A bile acid conjugate that contains hydroxy groups.


17-icosenoic acid

An icosenoic acid having a double bond at position 17.


2-ethylsuccinic acid

An alpha,omega-dicarboxylic acid that is succinic acid substituted by an ethyl group at position 2.


(6R)-10-formyltetrahydrofolic acid

A 10-formyltetrahydrofolic acid that has R-configuration at position 6.


(6S)-10-formyltetrahydrofolic acid

A 10-formyltetrahydrofolic acid that has S-configuration at position 6.


Recombinant Visfatin

Recombinant Human Visfatin is a 52.6 kDa protein containing 466 amino acid residues (isoform 1). AA Sequence:MPPNTSKVYS YFECREKKTE NSKLRKVKYE ETVFYGLQYI LNKYLKGKVV TKEKIQEAKD VYKEHFQDDV FNEKGWNYIL EKYDGHLPIE IKAVPEGFVI PRGNVLFTVE NTDPECYWLT NWIETILVQS WYPITVATNS REQKKILAKY LLETSGNLDG LEYKLHDFGY RGVSSQETAG IGASAHLVNF KGTDTVAGLA LIKKYYGTKD PVPGYSVPAA EHSTITAWGK DHEKDAFEHI VTQFSSVPVS VVSDSYDIYN ACEKIWGEDL RHLIVSRSTQ APLIIRPDSG NPLDTVLKVL EILGKKFPVT ENSKGYKLLP PYLRVIQGDG VDINTLQEIV EGMKQKMWSI ENIAFGSGGG LLQKLTRDLL NCSFKCSYVV TNGLGINVFK DPVADPNKRS KKGRLSLHRT PAGNFVTLEE GKGDLEEYGQ DLLHTVFKNG KVTKSYSFDE IRKNAQLNIE LEAAHH


Recombinant MCP-2(CCL8)

Recombinant Murine MCP-2 is an 8.5 kDa protein containing 74 amino acid residues including the four highly conserved cysteine residues present in the CC chemokines. AA Sequence:GPDKAPVTCC FHVLKLKIPL RVLKSYERIN NIQCPMEAVV FQTKQGMSLC VDPTQKWVSE YMEILDQKSQ ILQP


A 26-amino acid peptide with formula C129H230N36O29S.  It is a cell permeable inhibitor of NF-kappaB translocation.


An oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E,10E)-heptadecatrienoic acid; major species at pH 7.3


An oxo fatty acid anion that is the conjugate base of 12-oxo-(5Z,8E)-heptadecadienoic acid; major species at pH 7.3.


A hydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3, 4, 5, and 8.


(S)-tetrahydropapaverine

The S-enantiomer of tetrahydropapaverine.


TETRAHYDROPAPAVERINE

A benzylisoquinoline alkaloid that is norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups.


(RS)-tetrahydropapaverine

A racemate comprising equimolar amounts of (R)- and (S)-tetrahydropapaverine.


A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 2.


A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4.


batimastat

A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S,3R)-5-methyl-3-{[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-[(thiophen-2-ylsulfanyl)methyl]hexanoic acid with the amino group of hydroxylamine. It a broad-spectrum matrix metalloprotease inhibitor.


A hydroperoxyicosapentaenoate that is the conjugate base of (5S)-HpEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


A hydroxyeicosapentaenoate that is the conjugate base of 5(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


A hydroxyeicosapentaenoate that is the conjugate base of 12(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


A hydroxyeicosadienoate that is the conjugate base of 15(S)-HEDE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


A hydroxydocosahexaenoate that is the conjugate base of (17S)-HDHA, arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 7.


A secondary alcohol that is decane substituted by a hydroxy group at position 3.


A secondary alcohol that is dodecane substituted by a hydroxy group at position 5.


Metabolite


tilmicosin

A macrolide antibiotic with formula C46H80N2O13. It is used for the treatment of respiratory disease in cattle at high risk of developing bovine respiratory disease associated with Mannheimia haemolytica.


A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 7.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 5.


(2E,4E,6Z,8E)-3-Methyl-7-(p-tolyl)-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid


An isoquinoline substituted by 3,4-dihydroxybenzoyl, carboxy, hydroxy, and hydroxy groups at positions 1, 3, 6, and 7, respectively. It is a potent inhibitor of insulin-like growth factor-1 binding protein (IGFBP).


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 3.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 4.


a phosphatidylcholine hydroperoxide

Any phosphatidylcholine carrying one or more hydroperoxy substituents.


a hydroxy phosphatidylcholine

Any phosphatidylcholine carrying one or more hydroxy substituents.


A carbohydrazide obtained by formal condensation of the carboxy group of 4-hydroxybenzoic acid with hydrazine.


metabolite


LRRKtide amide

RLGRDKYKTLRQIRQ-amide


gamithromycin

A macrolide antibiotic with formula C40H76N2O12. It is used for the treatment of of bovine respiratory disease caused by Mannheimia haemolytica, Pasteurella multocida, Histophilus somni and Mycoplasma bovis in beef and non-lactating dairy cattle. The compound is also licensed in Europe for the treatment of footrot in sheep caused by Dichelobacter nodosus and Fusobacterium nodosus.


A diol that is decane substituted by hydroxy groups at position 1 and 7.


A primary ammonium ion resulting from the protonation of the amino group of 2-aminopropan-1-ol; major species at pH 7.3.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 6.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 9.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 10.


An alkylaminium that is the conjugate acid of octan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3.


RESORSTATIN

A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and pentyl respectively.


A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 5-hydroxypentyl respectively.


A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and heptyl respectively.


A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-hydroxyheptyl respectively.


A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-carboxyheptyl respectively.


A dialkylresorcinol where the alkyl groups at positions 2 and 5 are hexyl and 7-oxoheptyl respectively.


A methyl ketone that is pentan-2-one carrying a hydroxy group at position 5.


A primary aliphatic ammonium ion that is the conjugate acid of 2-hexanamine resulting from the protonation of the amino group; Major species at pH 7.3.


An amino alcohol that is alanine in which the carboxy group has been reduced to the corresponding alcohol.


A 2-aminopropan-1-ol that has R-configuration.


A disaccharide derivative consisting of a alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-mannosyl residue.


A member of the class of aminoquinolines that is quinoline substituted by methyl and 2-(4-phenylcyclohexylidene)hydrazinyl groups at positions 2 and 4, respectively. It inhibits ROS production.


A pyrrolopyrimidine that is 3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one substituted by [2-(2,5-difluoroanilino)-2-hydroxyethyl]sulfanediyl, ethyl, and phenyl groups at positions 2, 3, and 7, respectively. It inhibits androgen-induced ROS production.


Major microspecies at pH 7.3.


A primary alpha-hydroxy ketone that is 3-methylbutane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone.


A member of the class of cyclohexanones that is cyclohexanone substituted by methyl groups at positions 3 and 5.


A methyl ketone that is cyclohexane substituted by an acetyl group at position 1.


An alkylaminium that is the conjugate acid of pentan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3.


5-S-cysteinyldopa zwitterion

Major microspecies at pH 7.3.


5-S-cysteinyldopaquinone zwitterion

Major microspecies at pH 7.3.


N-pyruvoyl-L-glutamate

Major microspecies at pH 7.3.


leucettine L41

A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a (2-anilino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)methyl group at position 5. It is an inhibitor of DYRK1A, DYRK2, CLK1, and CLK3 (IC50s = 0.04, 0.035, 0.015, and 4.5 muM, respectively).


An indoloquinoline that is 11H-indolo[3,2-c]quinoline substituted by carboxy and iodo groups at positions 6 and 10, respectively. It is a potent inhibitor of DYRK1A (IC50 = 6 nM).


(R)-mevaldate

A hydroxy monocarboxylic acid anion corresponding to the conjugate base of (R)-mevaldic acid; major species at pH 7.3.


indoloquinoline

An organic heterotetracyclic compound that is any indole fused to a quinoline ring.


An alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (4S)-4-hydroxy-L-arginine; major microspecies at pH 7.3.


An organic cation obtained by abstraction of a hydride from position 7 of 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane.


An indolyl carboxylate ester that is 1H-indole substituted by methoxycarbonyl and (E)-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)diazenyl groups at positions 2 and 3, respectively. It targets the enoyl reductase domain of fungal fatty acid synthase, exhibits broad-spectrum antifungal activity, is bioactive against the filamentous mold, Aspergillus fumigatus and has minimal mammalian cytotoxicity.


A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(naphthalen-1-ylcarbonyl)glycine with the amino group of 2-(3-methoxyphenoxy)aniline. It is a first-in-class small molecule inhibitor of PCNA, a protein essential for DNA replication and repair within tumours.


PABA/NO

A C-nitro compound that is benzene substituted by [4-(methylamino)benzoyl]oxy, nitro, nitro, and (3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy groups at positions 1, 2, 4, and 5, respectively. It is an anti-cancer compound that is designed to release NO upon activation by glutathione.


Octaanion of 1D-myo-inositol 1,2,3,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3.


Octaanion of 1D-myo-inositol 1,2,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3.


1D-myo-inositol 1,2,3-trisphosphate(6-)

The hexaanion of 1D-myo-inositol 1,2,3-trisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3.


1D-myo-inositol 1,2,6-trisphosphate(6-)

The hexaanion of 1D-myo-inositol 1,2,6-trisphosphate arising from global deprotonation of the phosphate OH groups. Major species at pH 7.3.


1D-myo-inositol 2,3-bisphosphate(4-)

An inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 2,3-bisphosphate; major species at pH 7.3.


1D-myo-inositol 1,2-bisphosphate(4-)

An inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,2-bisphosphate; major species at pH 7.3.


1D-myo-inositol 4,5-bisphosphate(4-)

An inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3.


A semicarbazide derivative that is semicarbazide in which the amino group at position 2 is replaced by a [1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]amino group and the amino group adjacent to the carbonyl is replaced by a (2,6-dichloropyridin-4-yl)amino group. It is a potent S1P2 antagonist (IC50 = 17.6 nM).


A primary aliphatic amine that is hexane substituted by an amino group at position 2.


ASPARTAME

A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3.


biocytin zwitterion

An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of biocytin; major species at pH 7.3.


Major species at pH 7.3


hercynyl-SeGlcNAc selenoxide

Major species at pH 7.3


huprine 19

An organic heterotetracyclic compound that is 6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline substituted by chloro, 2-aminoethyl, and amino groups at positions 3, 9, and 12, respectively (the 7R,11R-stereoisomer). It is a butyrylcholinesterase inhibitor (IC50 = 1.2muM).


A D-glucoside compound with the 2-hydroxy substituent either absent or replaced by a different functional group.


tetradecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fourteen carbon atoms.


N-methylcarbamoyl group

An N-substituted aminocarbonyl group that is carbamoyl group substituted by a methyl group at the N-position. Observed as an arginine modification group in the chitinase inhibitor Argifin.


A pyrrolidinone that is succinimide substituted by an amino group at position 3.


(5'S,6'R)-C-glycyluridine zwitterion

Major microspecies at pH 7.3.


NUMIDARGISTAT

An aminopyrrolidine that is pyrrolidine substituted by (2S)-2-aminopropanoyl, amino, carboxy, and 3-boronopropyl groups at positions 1, 3, 3, and 4 (the 3R,4S-stereoisomer). It is a selective arginase inhibitor being developed by Calithera Biosciences for the treatment of solid tumours.


A sulfonamide resulting from the formal condensation of the amino group of 2-aminobenzothiazole with the sulfo group of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzenesulfonic acid. It is an inhibitor of 12-lipoxygenase, being developed by Veralox Therapeutics for the treatment of heparin-induced thrombocytopenia and thrombosis.


entrectinib

A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours.


poziotinib

A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, [1-(prop-2-enoyl)piperidin-4-yl]oxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a potent and irreversible tyrosine kinase inhibitor targeting EGFR and HER2 with exon 20 insertion mutations.


Any glycoside derived from alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide.


huprine 19(2+)

A primary ammonium ion resulting from the protonation of the imine nitrogen and primary amine; Major species at pH 7.3.


decanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of ten carbon atoms.


A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-methyl-1H-pyrazole-5-carboxylic acid with the amino group of 2-methyl-4-[(2-methylphenyl)diazenyl]aniline. It is a potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM).


A secondary alcohol that is decane substituted by a hydroxy group at position 2.


A secondary alcohol that is decane substituted by a hydroxy group at position 4.


A secondary alcohol that is decane substituted by a hydroxy group at position 5.


nonanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of nine carbon atoms.


A secondary alcohol that is nonane substituted by a hydroxy group at position 4.


A secondary alcohol that is nonane substituted by a hydroxy group at position 5.


heptanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seven carbon atoms.


undecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eleven carbon atoms.


A secondary alcohol that is undecane substituted by a hydroxy group at position 3.


A secondary alcohol that is undecane substituted by a hydroxy group at position 4.


A secondary alcohol that is undecane substituted by a hydroxy group at position 5.


A secondary alcohol that is undecane substituted by a hydroxy group at position 6.


dodecanediol

A diol that is dodecane carrying two hydroxy groups at unspecified positions.


A secondary alcohol that is dodecane substituted by a hydroxy group at position 2.


A secondary alcohol that is dodecane substituted by a hydroxy group at position 3.


A secondary alcohol that is dodecane substituted by a hydroxy group at position 4.


A secondary alcohol that is dodecane substituted by a hydroxy group at position 6.


tridecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of thirteen carbon atoms.


A secondary alcohol that is tridecane substituted by a hydroxy group at position 2.


A secondary alcohol that is tridecane substituted by a hydroxy group at position 3.


A secondary alcohol that is tridecane substituted by a hydroxy group at position 4.


A secondary alcohol that is tridecane substituted by a hydroxy group at position 5.


A secondary alcohol that is tridecane substituted by a hydroxy group at position 6.


pentadecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fifteen carbon atoms.


name: 3,4-Dihydroxyphenylvaleric acid 4 sulfate

description: , also known as 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.


IUPAC name: 5-((4-((3-acetamidopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#3


IUPAC name: 5-((3-((4-acetamidobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): daspid#4


IUPAC name: 4-((4-((3-acetamidopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#5


IUPAC name: 4-((3-((4-acetamidobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#6


IUPAC name: 3-((4-((3-acetamidopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#7


IUPAC name: 3-((3-((4-acetamidobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#8


IUPAC name: 5-((4-((3-aminopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#3


IUPAC name: 5-((3-((4-aminobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#4


IUPAC name: 4-((4-((3-aminopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#5


IUPAC name: 4-((3-((4-aminobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#6


IUPAC name: 3-((4-((3-aminopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/):maspid#7


IUPAC name: 3-((3-((4-aminobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): maspid#8


A 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions.


2-deoxyribose phosphate

A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose.


An unsaturated fatty acyl-CoA in which the S-acyl group contains a double bond between positions 2 and 3.


A tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group.


2-fluorobenzoic acid

A 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2.


A member of the class of  adenosines that is 5'-dehydro derivative of adenosine.


name: 4-Hydroxy-4-methyl-5-hexenoic acid gamma lactone


A hexenal having the double bond at the 2-position.


An oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position.


An 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position.


A 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde.


A nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group.


A hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3.


2-hydroxyisophthalic acid

A hydroxybenzoic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group.


A member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2.


pseudomonine

A secondary carboxamide resulting from the formal condensation of the of the carboxy group of 2-hydroxybenzoic acid with the primary amino group of (4S,5S)-4-amino-2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-1,2-oxazolidin-3-one. It is a siderophore isolated from Pseudomonas fluorescens AH2.


2-hydroxyoctadecanoic acid

A long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group.


A methyladenosine in which the methyl group is located at position 2 on the adenine ring.


8-undecenoic acid

An undecenoic acid having its double bond in the 8-position.


A 16-hydroxy steroid that is prednisolone carrying a hydroxy group at the 16 position.


pre-pseudomonine

A hydroxamic acid resulting from the formal condensation of the carboxy group of (4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid with N-hydroxy-2-(1H-imidazol-4-yl)ethanamine. It is a biosynthetic intermediate in the synthesis of pseudomonine.


globisporamic acid

A member of the class of toluenes that is toluene substituted by a (1E)-12-carboxydodec-1-en-1-yl group at position 2.


(E)-5-(2-methylphenyl)-4-pentenoic acid

This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety


N-hydroxyhistamine

A hydroxylamine that is  histamine in which the primary amino group is replaced by a hydroxyamino group.


N-palmitoyl-L-alaninate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A monomethylated phosphoethanolamine connected to a glucosylceramide having an iso-branched C17 long chain base and an undefined N-acyl chain composition.


atogepant

A secondary carboxamide resulting from the formal condensation of the carboxy group of (3'S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid with the amino group of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one. It is a selective oral, small-molecule antagonist of calcitonin gene-related peptide (CGRP) receptor that has been approved for the treatment of migraine.


A glucosylceramide having an iso-branched C17 long chain base and an N-acyl chain with undefined composition.


N-stearoyl-L-alaninate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-oleoyl-L-alaninate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-oleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-linoleoyl-L-alaninate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-linoleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-oleoyl-gamma-aminobutyrate

A monocarboxylic acid anion that is the conjugate base of N-oleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-linoleoyl-gamma-aminobutyrate

A monocarboxylic acid anion that is the conjugate base of N-linoleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-palmitoyl-L-leucinate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N-stearoyl-L-leucinate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


atractyligenin

A diterpenoid isolated from coffee silverskin. It inhibits cutaneous photoaging.


atractyligenin 2-glucuronide

A diterpene glycoside that is atractyligenin having a single beta-D-glucuronic acid residue attached at position 2.


An undecenoate that is the conjugate base of 8-undecenoic acid.


PERFOSFAMIDE

A phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties.


name: Kaempferol 4'-methyl ether 3-neohesperidoside


Guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group.


name: Luteolin 3'-methyl ether 7-malonylglucoside


name: 8-Hydroxygalangin 7-methyl ether 8-butyrate


name: Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester


name: CP 47,497-C8-homolog C-8-hydroxy metabolite


A mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 2 is replaced by a nitro group.


name: 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate


name: Luteolin 4'-methyl ether 7-(6''-malonylglucoside)


A tocol in which the hydrocarbon chain at position 2 contains three double bonds.


name: DESACETYL (7)KHIVORINIC ACID, METHYL ESTER


Major species at pH 7.3


A 6-oxo monocarboxylic acid that is 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in with one of the ortho positions of the phenyl ring is substituted by an amino group.


tetradecanediol

A diol that is tetradecane carrying two hydroxy groups at unspecified positions.


lynenic acid

A docosatetraenoic acid carrying four cis-double bonds at positions 10, 13, 16 and 19.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 3.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 4.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 5.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 6.


A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 8.


(14Z)-hexadecenoic acid

A hexadecenoic acid in which the double bond is located at position 14 and has cis-configuration.


Optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/10.1016/0040-4020(96)00354-7)


A 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid.


UDP-D-glucuronic acid

A UDP-sugar having D-glucopyranuronic acid as the sugar component.


Optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371)


Heporasan primer 9 (4-mer)

Synthetic oligosaccharise acceptor substrate. It is a is a tetrasaccharide with a UV chromophore that carries a p-nitrophenyl group.


Heparosan primer (6-mer)

Hepasosan primer


Heparosan primer (7-mer)

Synthetic oligosaccharise acceptor substrate. It is a is a tetrasaccharide comprising N-Acetylglucosamine with a UV chromophore that carries a p-nitrophenyl group.


Major species at pH 7.3


A member of the class of quinolines that is quinoline substituted by (5-{4-[(morpholin-4-yl)methyl]-1H-imidazol-1-yl}pentyl)sulfanediyl and trifluoromethyl groups at positions 4 and 7, respectively. It is a Rac inhibitor that inhibits both Rac1 and Rac1b.


FAHFA anion

A fatty acid ester obtained by formal condensation of the carboxy group of any fatty acid with the hydroxy group of any hydroxy fatty acid. R1, R2 and R3 are carbon chains with undefined number of carbons, unsaturations or branching. Major microspecies at pH 7.3


A methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3.


cyclohexanecarbaldehyde

An aliphatic aldehyde that is cyclohexane substituted by a formyl group at position 1.


Optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6)


This compound belongs to the class of organic compounds known as phosphoethanolamines.


PTEROPTERIN

Pteropterin is a crystalline conjugate of folic acid, having general properties of a polypeptide. Pteropterin differs from folic acid in that it consists of three molecules of glutamic acid instead of one.


A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 6.


Clerodanoid 482

Derivative of Areptin B present in adults of Athalia rosae


Clerodanoid 484

Derivative of Areptin A present in adults of Athalia rosae


areptin B

A diterpenoid isolated from the aerial parts of Ajuga reptans.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 8.


hexadecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of sixteen carbon atoms.


L-aspartate methyl ester residue

An amino-acid ester residue that is the methyl ester of a L-aspartate residue.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 8.


heptadecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seventeen carbon atoms.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 2.


Xevinapant

Xevinapant


dibutyryl-cAMP

dibutyryl-cAMP


(-)-phomoidride B

The structure was first elucidated in DOI:10.1021/ja961000v


EXCELSIDE A

Excelside A is a natural product found in Fraxinus excelsior


A glycerophosphoglycerol(1-) having (S,S)-configuration.


A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3.


A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3.


Dimeric secoiridoid glycoside present in species of the Fraxinus genus


NUZHENIDE

natural product found in Fraxinus angustifolia, Syringa vulgaris, and other organisms


Insularoside 3',6''-diglucoside

Insularoside 3',6''-diglucoside is a natural product found in Fraxinus insularis and Fraxinus pennsylvanica


Major species at pH 7.3.


Potent and selective PRMT5 inhibitor (Biotechne/Tocris, cat# 6516)


Major species at pH 7.3


dysiherbaine

A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and methylamino groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6S,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea that has high affinity for kainate ionotropic glutamate receptors.


(-)-phomoidride B(1-)

Major species at pH 7.3


phomoidride A(1-)

Major species at pH 7.3


mocetinostat

A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11).


A retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo.


name: Recombinant Tumor Necrosis Factor TNF alpha (Zebrafish)

description: Tumor necrosis factor alpha is a member of the TNF Superfamily. It is produced chiefly by activated macrophages, but it is produced also by a broad variety of cell types including lymphoid cells, mast cells, endothelial cells, cardiac myocytes, adipose tissue, fibroblasts, and neuronal tissue. Protein Sequence:AAIHLTGGYN SESKTLDWRD DQDQAFSSGG LKLVNREIII PDDGIYFVYS QVSLHISCTS ELTEEQVLMS HAVMRFSESY GGKKPLFSAI RSICTQEPES ENLWYNTIYL GAAFHLREGD RLGTDTTTAL LPMVENDNGK TFFGVFGL


name: Recombinant Tumor Necrosis Factor-alpha (human)

description: TNF-alpha is released from macrophages, monocytes, neutrophils, T-cells (principally CD4+), NK-cells and many transformed cell lines. Soluble homotrimeric TNF-alpha released from cells by proteolysis of the integral membrane precursor form of TNF-alpha. TNF-alpha binding to some TNF-alpha receptors induces apoptosis and depending on cell type, receptor expression, and signal transduction status can induce other responses. TNF-a is involved in the inflammatory response.


NEODYSIHERBAINE A

A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and hydroxy groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6R,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea.


texazone

A member of the class phenoxazines that is 3H-phenoxazine substituted by methylamino, oxo and carboxy groups at positions 2, 3, and 8, respectively. It is a natural product produced by the soil bacterium Saccharopolyspora taberi.


michigazone

A member of the class phenoxazines that is 3H-phenoxazine substituted by methoxy, oxo, methoxy and hydroxymethyl groups at positions 2, 3, 4 and 8, respectively. It is a red pigment produced by the soil bacterium Streptomyces michiganensis.


An organic cation that is 5-phenylphenazin-5-ium substituted by methyl groups at positions 2 and 8, and by amino groups at positions 3 and 7. The chloride salt is the histological dye 'safranin O'.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 9.


octadecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eighteen carbon atoms.


An L-lysine derivative that is L-lysine in which the hydrogens attached to N(6) is substituted by methyl and acetyl groups.


An L-alpha-amino-acid residue derived from N(6)-acetyl-N(6)-methyl-L-lysine.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is octadecane substituted by a hydroxy group at position 9.


nonadecanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of nineteen carbon atoms.


fatty alcohol 19:0

Any fatty alcohol containing 19 carbons.


A long-chain primary fatty alcohol that is nonadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 10.


icosanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty carbon atoms.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 10.


henicosanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty-one carbon atoms.


fatty alcohol 21:0

Any fatty alcohol containing 21 carbons.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 10.


A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 11.


An organic anionic group obtained by deprotonation of the phosphate OH group of any 3'-end ribonucleotidyl-ribonucleotide residue.


A secondary alcohol that is octane substituted by a hydroxy group at position 4.


very long-chain fatty alcohol

A fatty alcohol which has a chain length between C23 and C27.


ultra-long-chain fatty alcohol

Any fatty alcohol which has a chain length greater than C27.


medium-chain fatty alcohol

Any fatty alcohol with a chain length between C6 and C12.


short-chain fatty alcohol

A fatty alcohol with a chain length of less than C6.


unsaturated fatty alcohol

Any fatty alcohol containing at least one C=C or C#C bond.


docosanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty-two carbon atoms.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 10.


A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 11.


A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy and (2S)-2-amino-2-carboxyethyl groups at position 2 (the 2R,3aR,7aR-stereoisomer). It is an antagonist of the kainate-type ionotropic receptor, GluK1.


8-deoxy-NDH is a full agonist of the kainate-type ionotropic receptor, GluK1.


9-deoxy-NDH is a partial agonist of the kainate-type ionotropic receptor, GluK1.


tricosanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty-three carbon atoms.


fatty alcohol 23:0

Any fatty alcohol containing 23 carbons.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 10.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 11.


A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 12.


name: 3-methyl xanthopurpurin 6-O-methyl ether 8-O-beta-D-gentiobioside


quinaldate

A quinolinemonocarboxylate that is the conjugate base of quinaldic acid; major species at pH 7.3.


name: Deschloro 12-epi-fischerindole W nitrile


A polynucleotide which has a phosphate group at the 5'-terminus.


A 3beta-sterol having the structure of cholesterol with a methylene group at C-24.


A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen.


name: Diglycosyi phenol phthiocerol dimycocerosate


name: 5alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid 3-methyl ester


Any member of the class of  streptomycins that is dihydrostreptomycin in which the hydroxy group at position 3' is replaced by a hydrogen.


name: 3beta,7beta-dihydroxy-12beta-acetoxy-11,15,23-trioxo-5alpha-lanost-8-en-26-oic acid methyl ester


A dihydroxyacetophenone that is acetophenone carrying hydroxy groups at positions 3' and 4'.


ARFOLITIXORIN

The (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid.


3,4-dihydroxyphenylpyruvic acid

A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group.


A member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4.


name: (2S*, 4R*, 8R*, 1′S*)4,8-dihydroxy-2-(1-hydroxyheptyl)-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-5-one


beta-(N(pros)-L-histidino)-L-tyrosine

An L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position.


A derivative of uridine, bearing an additional 3-amino-3-carboxypropyl substituent at position 5 on the uracil ring.


3-hydroxy-3-phenylpropionic acid

A 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group.


name: (22E, 24R)-23-methylergosta-7, 22-diene-3beta, 5alpha, 6beta-triol


A member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid.


A beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group.


pacificanone B

A polyketide isolated from the marine actinomycete Salinispora pacifica.


3-chloroacrylic acid

A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine.


A  chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid.


name: methyl hydroxysterpurate ethylidene acetal


(+)-camphene

A camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4.


name: (18S )-18-O-a-L-rhamnopyranosyl-(1-4)-b-D-glucopyranosideto protoconstipatic acid


A lipopolysaccharide having a 3-deoxyoctulosonyl group attached at an unspecified position.


Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group containing a C=C double bond beta to the thioester linkage.


name: 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester


3-fluorobenzoic acid

A fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3.


5,6-dihydroxyindole-2-carboxylic acid

A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6.


A hexenal carrying an unsaturation at position 3.


name: 22E,24R-3beta, 5alpha ,6alpha-trihydroxyergosta-7, 22-diene


A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group.


An oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid.


The L-stereoisomer of 3-hydroxyproline.


3-hydroxy fatty acyl-CoA

A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any 3-hydroxy fatty acid.


3-HYDROXYBUTYRIC ACID, (+/-)-

A straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics.


name: (E,E)-6-carbonyl-7-hydroxy-2,4-octadienoic acid 6-strobilactone-B ester


name: 4-(4-buta-2,3-dienyloxy-benzyloxy)-benzoic acid methyl ester


name: (1S,2R)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester


name: I' -(6"-0-myristyl-p-glucopyanosyloxy) -3,4,3', 4' -tetradehydro1,2,1',2'-tetrahydro-l-hydroxy-yl,yl-carotene


name: Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester


name: 1'-(6"-0-(I I " '-methyllauryl) -P-glucopyranosyloxy]-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-I -hydroxy-yl, yl-carotene


An  oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid.


A sphingoid that is the 3-keto analogue of sphingosine.


A pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively.


vanillylmandelic acid

An aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid.


An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid.


A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group.


An oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5.


name: (1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester


name: 3,5′-dihydroxy-4′,5-dimethoxy-2′-methyl-[1,1′-biphenyl]-2-carboxylic acid methyl ester


name: (7E)-3-[4-(4-buta-2,3-dienyloxy-benzyloxy)-phenyl]-acrylic acid methyl ester


name: 25-malonyl demalonylazalomycin F5a monoester


An  oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid.


HYDROXYTOLUIC ACID

A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position.


A member of the class of  2,2'-bithiophenes that is 2,2'-bithiophene substituted by a 3-buten-1-ynyl group at position 5.


3-oxo-Delta(1) steroid

Any 3-oxo steroid that contains a double bond between positions 1 and 2.


name: (1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester


A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position.


name: W-Hydroxyxanthorin 1-O-methyl ester 8-O-


name: 12beta-Acetoxy-3,7,11,15,23-pentaoxo-5alpha-lanosta-8-en-26-oic acid ethyl ester


name: 2,6-dihydroxy-3-methyl-9-oxoxanthene-8-carboxylic acid methyl ester


name: (2S, 3S, 4R)-2-[(2'R)-2'-hydroxypentacosanoylamino]-1, 3, 4-octadecanetriol


5-acetamidopentanoic acid

A member of the class of  acetamides that is the acetyl derivative of 5-aminopentanoic acid.


cysteine tryptophylquinone residue

An amino-acid residue derived from cysteine tryptophylquinone.


name: (1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester


name: 4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane)


name: (24S)-ergost-7-ene-3beta, 5alpha, 6beta, 9alpha-tetrol


name: 2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester


name: (18S )-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid


carbovir

Cyclopent-2-en-1-ylmethanol in which the 4-position is substituted by a 2-amino-6-hydroxy-9H-purin-9-yl group such that the two substitutents on the cyclopentene ring are in a cis relationship. The (-)-enantiomer, also known as carbovir, is a potent inhibitor of HIV replication replication in cell cultures.


orazamide

An aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4.


A member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4.


A member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2.


An aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid.


A chloroaniline in which the chloro atom is para to the aniline amino group.


name: (2S,10R,3'S,4'S,6'S)-4'-deacetyl-griseusin B methyl ester


1D-myo-inositol 1,4,5-trisphosphate(6-)

Hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3.


name: 3-(dimethylaminomethyl)-1-(1 , 1 -dimethyl-2-propenyl)indole


4-fluorobenzoic acid

A fluorobenzoic acid carrying a fluoro substituent at position 4.


4-formylsalicylic acid

A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group.


name: 4,4-Dimethyl-pentenoic acid methyl ester


azacitidine

An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia.


(4S)-4-hydroxy-4-methyl-L-glutamic acid

A 4-hydroxy-4-methyl-L-glutamic acid that has S-configuration.


A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position.


A hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4.


name: (2E,4E)-2-methyl-hexa-2,4-dienoic acid (2'R,3'S)-allo-isoleucinol amide


The (2Z,4E)-stereoisomer of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.


A member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4.


name: 2,3-didehydrotelfairic anhydride [1′E,3′E)-2-(4-carboxyhexa-1,3-dienyl)-3 methylmaleic anhydride


A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group.


4-hydroxymethylsalicylic acid

A monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position.


name: 6-bromo-(5E,15Z)-octadeca-5,15-diene-11,13,17-triynoic acid methyl ester


4-methyl-L-glutamic acid

A 4-methylglutamic acid that has L-configuration.


An aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid.


4-methylsalicylic acid

A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position.


desonide

Triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders.


A doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position.


A thiouridine in which the oxygen replaced by sulfur is that at C-4.


Any pyridone that is pyridin-4-one or its derivatives by substitution of one of more of the hydrogens.


An amino-acid residue derived from 5'-(N(6)-L-lysine)-L-tyrosylquinone.


cefotaxime

A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups.


name: 3,4-dihydro-6-methoxy-8-hydroxy-3,4,5-trimethyl-isocoumarin-7-carboxylic acid methyl ester


name: 2-(Tetradecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester


name: (18S )-18-O-b-D-Apiofuranosyl-(1-4)-b-D-glucopyranosideof protoconstipatic acid


name: 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methyl ester


name: 6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester


Uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5.


name: 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester


name: (4-Hydroxy-3,5-dinitrophenyl)acetic acid methyl ester


A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.


A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group.


A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen.


A uridine having a bromo substituent at the 5-position.


salinipyrone B

A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (1Z,3Z,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dien-1-yl groups, respectively. It is a polyketide isolated from the marine actinomycete Salinispora pacifica.


tetracosanol

A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty-four carbon atoms.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 2.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 3.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 4.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 5.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 6.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 7.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 8.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 9.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 10.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 11.


A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 12.


A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5.


name: (18R )-18-O-b-D-Glucopyranoside of murolic acid


5-hydroxyferulic acid

Ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group.


CLOBETASOL

A 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis.


A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring.


A thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring.


A derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring.


A derivative of uridine, bearing an additional methoxy substituent at position 5 on the uracil ring.


A non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5.


A derivative of uridine, bearing an additional methylaminomethyl substituent at position 5 on the uracil ring.