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


A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units.


name: 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide


name: 13R-hydroxyplatencinic acid methyl ester


A non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent.


A 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions.


The 5beta-stereoisomer of androstane.


name: C10 acid 2,4-dihydroxy-6-(1-hydroxyacetonyl) benzoic acid


name: 7beta-hydroxy-3,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester


name: 3-(octahydro-9-isopropyl-2H-benzo [h] chromen-4-yl)-2-methylpropyl benzoate


name: 6′,6′′′-cryptoporic acid G dimethyl ester


METHYLGUANINE

A methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA.


(E)-5-hydroxyferulic acid

The E-isomer of 5-hydroxyferulic acid.


A naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position.


Any aminopurine having the amino substituent at the 2-position.


Any compound having 6-aminopurine (adenine) as part of its structure.


6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone.


A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6.


A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6.


A 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6.


Typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize.


dihydroartemisinin

A sesquiterpenoid compound which is used as a drug for treatment of malaria.


A monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid.


name: (R)-3-(3'-acetyl-2',6'-dihydroxy-5'-methylphenyl)-2-methylpropionic acid methyl ester


A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group.


FURFURYL ALCOHOL

A furan bearing a hydroxymethyl substituent at the 2-position.


A  hydroxykynurenine  that is kynurenine bearing a hydroxy group at the position 5.


A brassinosteroid that is castasterone in which the oxo group at position 6 has been converted to a hydroxy group (the 6alpha-stereoisomer).


A 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position.


7'-hydroxyabscisic acid

An oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group.


name: 3,8-dihydroxy-2-methyl-9-oxoxanthene-4-carboxylic acid methyl ester


A member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively.


A positively charged methylguanosine in which a single methyl substituent is located at position 7.


(+)-8'-hydroxyabscisic acid

The 8'-hydroxylated derivative of (+)-abscisic acid.


name: 18-bromo-9-hydroxy-12,13-trans-epoxy-(10E,15Z)-octadeca-10,15-diene-17-ynoic acid methyl ester


name: 4,9-dideoxy-seco-PF1233 B carboxylic acid


name: (18R)-O-B-D-glucopyranosyl-(1-3)-B-D-glucopyranoside of murolic acid


name: (+)-3,4-Anhydroshikimic acid methyl este


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


A member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5.


A 9-ribosylzeatin having cis-zeatin as the nucleobase.


An N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group.


name: (24R)ergosta-7, 22E-diene-3beta, 5alpha, 6beta-triol-3-O-palmitate


name: 3beta-hydroxy-4beta-methylfusida-17(20)(16, 21-cis), 24-diene (3beta-hydroxy-protosta-17(20)(16, 21-cis), 24-diene)


name: 12beta-acetoxy-7beta-hydroxy-3,11,15,23-tetraoxo-5alpha-lanosta-8,20-dien-26-oic acid ethyl ester


C-glycosyl compound

A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond.


A tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5.


CDP-sugar

A pyrimidine nucleotide-sugar having CDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage.


CMP-sugar

A pyrimidine nucleotide-sugar having CMP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage.


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


name: 2-Hydroxy-3-(4-hydroxy-3-nitrophenyl)-propionic acid methyl ester


A member of the class of tryptamines that is the methyl ether derivative of serotonin.


somaliensene A

A sesterterpene that is 2,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl at position 6 (the 1S,5S,6R-stereoisomer).


(-)-somaliensene B

A sesterterpene that is 1-methylcyclohexene substituted by a (5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl group at position 4 (the 4S-stereoisomer).


bisucaberin B

A secondary carboxamide resulting from the formal condensation of the carboxy group of N-(3-carboxypropanoyl)-N-hydroxycadaverine with the amino group of N-(3-carboxypropanoyl)-N-hydroxycadaverine. It is a siderophore isolated from the marine bacterium Tenacibaculum mesophilum.


name: N-(13-methyltetradecanoyl)alanine methyl ester (iso-C15:0-NAME)


name: N-(hexadecanoyl)-2-aminobutyric acid methyl ester (C16:0-NABME)


name: N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)


name: N-[(Z)-hexadec-9-enoyl]valine methyl ester (Z9-C16:1-NAVME)


name: N-[(Z)-hexadec-9-enoyl]glycine methyl ester (Z9-C16:1-NAGME)


cefoxitin

A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase.


aldehydo-D-glucosamine

The open-chain form of D-glucosamine.


name: Cyclo-(L-Trp-L-Tyr), (C) Cyclo-(L-Trp-L-Ile), (D) Cyclo-(L-Trp-L-Leu)


name: (18R )-18-O-a-L-Rhamnopyranosyl-(1-6)-b-D-glucopyranosideof murolic acid


name: 2-Chloro-3-(4-hydroxy-3,5-dinitrophenyl)-propionic acid methyl ester


D-glucosyl-D-mannose

A glycosylmannose with both components having D-configuration.


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


An idarate(2-) that is the  conjugate base of D-idarate(1-).


D-idaric acid

The D-enantiomer of idaric acid.


name: 3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid methyl ester


A mannarate(1-) that is the conjugate base of D-mannaric acid.


D-mannaric acid

The D-enantiomer of mannaric acid.


mannonic acid

A hexonic acid involved in the glucuronate metabolism.


2-amino-2-deoxy-D-mannonic acid

A mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group.


5-[(E)-caffeoyl]shikimic acid

A carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid.


name: 18-bromooctadeca-5,7,17-triynoic acid methyl ester


D-ribonic acid

The D-enantiomer ribonic acid.


An optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration.


D-altraric acid

The D-enantiomer of altraric acid.


name: (2E, 4E, 6E, 8E)-10-hydroxyundeca-2,4,6,8-tetraenoic acid


name: Pentanedioic acid 2-(1-methylethylidene)-5-methyl ester


Fe8S7 iron-sulfur cluster

An iron-sulfur cluster containing 8 iron atoms and 7 sulfur atoms.


name: But-2,3-dienyl ether of p-hydroxycinnamic acid


GDP-D-mannuronic acid

A GDP-sugar having D-mannuronic acid as the sugar component.


GDP-hexose

A GDP-sugar in which the sugar component is a hexosyl residue.


An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid.


CARDOL

Resorcinol substituted at position 5 by a pentadecyl chain.


An L-alpha-amino acid anion that is the  conjugate base of L-norleucine.


name: Platencin A4 (duplicated name, different than NPA005919)


name: 8-hydroxy-3-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ether


name: 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester


L-alaninamide

An amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2.


name: 7, 9-dihydroxy-10-methyl-2H, 4aH, 6H, 10bH-pyrano[5,6-c][2]ben-zopyran-2, 6-dione


name: Spirostaphylotrichin M diacetat (4R*,5S)


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


L-arginine amide

An amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia.


name: (2S,2 ́ ́S)-6-Lavandulyl-7-methoxy-5,2 ́,4 ́-trihydroxylflavanone


name: (2 ́ ́S)-5 ́-Lavandulyl-4 ́-methoxy-2,4,2 ́,6 ́-tetrahydroxylchalcone


A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6.


name: (4R*, 5S*, 6S*, 8S*, 13R*)-1-(2,8-dihydroxy-1,2,6-trimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-3-methoxy-propan-1-one


name: Pentalenolactone I (Pentalenolactone C, AA-57)


cysteic acid

An amino sulfonic acid that is the sulfonic acid analogue of cysteine.


L-cysteine glutathione disulfide

An organic disulfide that is the L-cysteinyl derivative of glutathione.


name: L-cysteinyl-L-histidino-homocitryl molybdenum heptairon nonasulfide


name: 13-Hydroxypiericidin A 10-O-alpha-D-galactose (1->6)-beta-D-glucoside


name: 13-Hydroxypiericidin A 10-O-alpha-D-glucose (1->6)-beta-D-glucoside


A diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group.


name: (11S,12R) Piericidin C1 10-O-beta-D-glucoside


name: (11R,12S) Piericidin C1 10-O-beta-D-glucoside


name: Opened  gamma-lactone ring of libertellenone M


L-erythrose

The L-enantiomer of erythrose.


isoglutamine

A amino acid amide that is glutamic acid in which the carboxy group is replaced by an aminocarbonyl group.


L-glutamic acid 5-methyl ester

A glutamic acid 5-methyl ester having L-configuration.


L-glutamine amide

An amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia.


5-methyl-3-isoxazolyl sulfate

A heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5.


L-glutamyl ester

Any alpha-amino acid ester that is the ester of L-glutamic acid.


name: 21-hydroxylanosta-7 : 9( 11) -24-trien-3-one


An idarate(2-) that is the conjugate base of L-idarate(1-).


A member of the class of quinolines that is the 1,2,3,4-tetrahydro derivative of quinoline.


L-idaric acid

The L-enantiomer of idaric acid.


L-idonic acid

The L-enantiomer of idonic acid.


name: 4-epi-seco-shornephine a carboxylic acid


aldehydo-L-iduronate

An iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


name: 3beta,15beta-dihydroxy-7,11,23-trioxo-lanost-8,16-dien-26-oic acid methyl ester


L-isoleucinamide

An amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2.


L-lanthionine

The L-enantiomer of lanthionine.


LEUCINE AMIDE

An amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2.


methyl L-lysinate

The L-lysyl ester formed by conjugating L-lysine with methanol.


A mannarate(1-) that is the conjugate base of L-mannaric acid.


L-mannaric acid

The L-enantiomer of mannaric acid.


L-methioninamide

An amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2.


L-methionine sulfone

An L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone.


name: 8-O-beta-D-glucopyranosyl-6-methyl-1-carboxylate methyl ester xanthone


L-ornithine derivative

An ornithine derivative resulting from reaction of L-ornithine at the amino group, the carboxy group or the side-chain amino group, or from the replacement of any hydrogen of L-ornithine by a heteroatom.


PHENYLALANINE AMIDE

An amino acid amide derived from L-phenylalanine.


L-prolinamide

The carboxamide derivative of L-proline.


name: 4-(3-methyl-2-butenyl) oxy 1-phenyl acetic acid


name: 8-O-beta-D-gentiobioside of xanthorin 1-O-methyl ether


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


L-altraric acid

Altraric acid of L-configuration.


L-threose

The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.


L-tyrosinamide

An amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2.


L-tyrosyl ester

An alpha-amino acid ester resulting from esterification of the carboxy group of L-tyrosine.


Mo-molybdopterin cofactor

A molybdopterin cofactor in which the coordinated metal is a mononuclear molybdenum or molybdate species.


An N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration.


loracarbef zwitterion

The zwitterionic form of loracarbef.


An N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent.


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


N-(indole-3-acetyl)-L-aspartic acid

An N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl.


N-D-glucosylarylamine

A hexosamine that is D-glucopyranose in which the hydroxy group at position 1 is replaced by an arylamino group.


5beta-cyprinol sulfate

A steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol.


N-acetoxyarylamine

Any arylamine having an acetytoxy group attached to the nitrogen.


name: 23-(6-methyl)heptanoic acid demalonylazalomycin F5a ester


name: (9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl)


A 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone.


N-acetyl-D-amino acid

An N-acetyl-amino acid having D-configuration.


N-acetyl-D-galactosaminyl group

A galactosaminyl group (D-configuration) in which the amino group at C-2 is acetylated. The group may be substituted with further mono- or oligo-saccharide groups.


name: 5alpha, 6alpha;8alpha, 9alpha-diepoxy-(22E, 24R)-ergost-22-ene-3beta, 7alpha-diol


N-acetyl-D-glucosamine 1-phosphate

A N-acyl-D-glucosamine 1-phosphate in which the acyl group specified is acetyl.


N-acetyl-D-glucosaminyl groups

A glucosaminyl group having D-configuration and an N-acetyl substituent (and derivatives thereof).


name: Pentanedioic acid 2-(1-methylethenyl)-5-methyl ester


name: Deschloro 12-epi-fischerindole I nitrile


name: 3beta-hydroxy-12beta-acetoxy-7,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester


name: 15alpha-hydroxy-3,11,23-trioxolanosta-8,20E(22)-dien-26-oic acid methyl ester


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


N-acetyl-L-amino acid

An L-amino acid having an N-acetyl substituent.


N-ACETYLASPARTIC ACID

An N-acyl-L-aspartic acid in which the acyl group is specified as acetyl.


An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid.


A dihydroxyflavone that is  chrysin substituted by prenyl groups at positions 6 and 8 respectively.


aceglutamide

An N(2)-acetylglutamine that has L-configuration.


N-acetyl-L-isoleucine

An N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group.


N-acetyl-L-methionine

An L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group.


LONCHOCARPOL A

A trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8.


N-Acetyltyrosine

An N-acetyltyrosine in which the chiral centre has L configuration.


N-acetyl-L-valine

An L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group.


N-acetyl-amino acid

An N-acyl-amino acid that has acetyl as the acyl group.


name: Decanoic acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester


A trihydroxyflavone that is  galangin substituted by a prenyl group at position 6.


N-acetyl-D-hexosamine

Any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine.


A dihydroxyflavone that is  chrysin substituted by a prenyl group at position 6.


N-acetyl-D-muramic acid

The pyranose form of N-acetylmuramic acid.


AFALANINE

The N-acetyl derivative of phenylalanine.


name: 12beta-acetoxy-3beta,7beta-dihydroxy-11,15,23-trioxolanost-8-en-26-oic acid butyl ester


6-acetamido-3-aminohexanoic acid

A member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid.


N-acyl-L-amino acid

Any N-acylamino acid having L-configuration.


N-acyl-L-arginine

An N-acyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by any acyl group.


N-acyl-L-aspartic acid

L-Aspartic acid substituted at nitrogen by an acyl group.


6-acetamido-3-oxohexanoic acid

A 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group.


N-acyl-L-glutamic acid

Any optically active N-acylglutamic acid having L-configuration.


N-acyl-aspartic acid

An aspartic acid derivative that is aspartic acid in which one of the hydrogens attached to the amino group is replaced by an acyl group.


N-acylglutamic acid

A glutamic acid derivative that is glutamic acid in which a hydrogen attached to the nitrogen has been replaced by an acyl group.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by an alanyl group.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by an asparaginyl group.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by an aspartyl group.


N-benzoyl-D-arginines

Any D-arginine derivative in which at least one of the nitrogens has been benzoylated.


N-carbamoyl-L-amino acid

A N-carbamoyl-amino acid in which the amino acid has a L-configuration.


N-cyclopropylammelide

A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-cyclohexyl substituent.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by a cysteinyl group.


name: 18,18-dibromo-17-octadecene-5,7-diynoic acid methyl ester


N-formylglycine

An N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid.


N-glycoloyl-hexosamine

A N-acyl-hexosamine in which the acyl group specified is glycoloyl.


benzylideneacetone

An enone in which a phenyl ring is attached to the beta-carbon atom of but-3-en-2-one. Although both cis- and trans-isomers are possible for the alpha,beta-unsaturated ketone, only the trans-isomer is observed.


N-glycosyl compound

A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by a glycyl group.


name: 3-isopentyl-4-hydroxy phenylacetic acid methyl ester


N-isopropylaniline

A substituted aniline in which one of the hydrogens of the amino group has been replaced by an isopropyl group.


An N-acyl-L-glutamic acid in which the acyl group has a chain length of C12 or greater.


name: 16,18-dibromo-(15E,17Z)-octadeca-15,17-diene-5,7-diynoic acid methyl ester


name: 8-hydroxy-3-hydroxymethyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester


N-methyl-L-alpha-amino acid

An non-proteinogenic L-alpha-amino acid in which the amino group bears one or more methyl groups.


N-methyl-L-asparagine

An L-asparagine derivative comprising L-asparagine carrying one or more N-methyl substituents.


A N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine.


N-methyl-N'-nitro-N-nitrosoguanidine

An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position


N-methyl-amino acid

An amino acid derivative in which at least one of the hydrogens of the amino group has been replaced by a methyl group.


N-methylethanolamine

An ethanolamine compound having an N-methyl substituent.


N-methylglycines

An N-alkylglycine that is sarcosine and derivatives of sarcosine arising by replacement of the hydrogen attached to the nitrogen by a hydrocarbyl group.


name: 8-demethyl epothilone A 3-alpha-D-arabinofuranoside


N-palmitoyl-L-cysteine

A palmitoyl-L-cysteine in which the palmitoyl group is attached to the nitrogen via an amide linkage.


A glycosylphosphatidylinositolethanolamine in which the nitrogen is substituted by a seryl group.


D-fucopyranose

The six-membered ring form of D-fucose.


A L-ornithine derivative in which L-ornithine is acylated on both nitrogens.


L-FUCOSE

The pyranose form of L-fucose.


A methylguanine in which the methyl group is located at the N2-position.


name: 6,8a-Seco-6,8a-deoxy avermectin A1a aglycone


A pyrimidone that is cytosine bearing an N(4)-methyl substituent.


An L-glutamine derivative having an alkyl group attached to the amide nitrogen.


name: 3-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxy-benzoic acid methyl ester


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


A dihydroxyflavone that is chrysin substituted by a geranyl group at position 6.


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


hypusine

An L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6).


L-pyrrolysine

A N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group.


An L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine.


name: Xanthorin 1-O-methyl ether 8-O-beta-D-ge


name: 7,13,14-trihydroxy-4-cadinen-15-oic acid methyl ester


A member of the class of pyrroles that is 1H-pyrrole substituted by 4-hydroxybenzyl, bromo, bromo and bromo groups at positions 2, 3, 4 and 5, respectively. It is a natural product isolated from the bacterium Pseudoalteromonas strain J010.


A non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine.


A L-lysine derivative with a glycyl group at the N(6)-position.


An N(6)-acyl-L-lysine where the N(6)-acyl group is lipoyl.


A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase.


N(alpha)-methyl-L-histidines

A  N-methyl-L-alpha-amino acid that is L-histidine in which at least one of the amino hydrogens has been replaced by a methyl group.


name: 2,4,6,8-Decatetraenedioic acid, mono[2-methoxy-4-methylene-3-[2-methyl-3-(3-methyl-2-butenyl)-2-oxiranyl]cyclohex-1-yl] ester [1R-[1beta(2E,4E,6E,8E),2beta,3alpha(2R∗,3R∗)]] (2)


reedsmycin A

A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64.


O-butanoyl-L-carnitine

An optically active form of O-butanoylcarnitine having L-configuration.


O-glycosyl-L-threonine

An O-glycosyl amino acid in which the amino acid specified is L-threonine.


O-phosphorylhomoserine

An O-phosphoamino acid in which the amino acid specified is homoserine.


A pentahydroxyflavone that is luteolin with an additional hydroxy group at position 6.


An N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine.


bonnadiene

A diterpene produced by a bacterial diterpene synthase from Allokutzneria albata.


A member of the class of  tryptamines  that is melatonin with a hydroxy group substituent at position 6.


A phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties.


name: 3beta,7beta,15beta-trihydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid methyl ester


Any L-tyrosine derivative in which the phenolic hydrogen has been replaced a glycosyl residue.


An O-glycosyl amino acid having L-hydroxyproline as the amino acid component.


name: 23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester


An L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position.


name: 18-bromo-(5E,17Z)-octadeca-5,7-diene-15-ynoic acid methyl ester


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


S-farnesyl-L-cysteine

An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as farnesyl.


S-geranylgeranyl-L-cysteine

An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as geranylgeranyl.


S-glycyl-L-cysteine

An N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine.


sulfoxide

An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H).


S-palmitoyl-L-cysteine

A palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage.


S-phospho-L-cysteine

A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent.


TDP-sugar

A pyrimidine nucleotide-sugar having TDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage.


6-methoxyaromadendrin 3-O-acetate

A trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6.


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


An optically active form of 6-methoxymellein having (R)-configuration.


(R)-nipecotic acid

The (R)-enantiopmer of nipecotic acid.


A pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6.


An ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline.


name: (+)-abscisic acid beta-D-glucopyranosyl ester

description: A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose.


abscisic acid

A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry.


acaricide

A substance used to destroy pests of the subclass Acari (mites and ticks).


ACENAPHTHENE

A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8.


acenaphthenes

Any member of the class of acenaphthylenes based on a acenaphthene skeleton and its derivatives.


acetamides

Compounds with the general formula RNHC(=O)CH3.


acetohydroxamic acids

Any hydroxamic acid in which the N-acyl group is specified as acetyl.


acetophenones

A class or aromatic ketone consisting of acetophenone, PhC(=O)CH3, and its substituted derivatives.


acetyl-L-lysine

An N-acetyl-L-amino acid that is the N-acetyl derivative of L-lysine.


acetyl-L-serine

An acetyl-amino acid in which the amino acid specified is L-serine.


acetyl-amino acid

Any amino acid derivative that is the N-acetyl or O-acetyl derivative of an amino acid.


A disaccharide derivative consisting of any beta-D-glucopyranoside that has an beta-D-xylopyranosyl residue attached at position 6.


name: 23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester


A tricarboxylic acid trianion that is the conjugate base of aconitic acid.


aconitic acid

A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3.


acrylamides

An enamide which is acrylamide or a derivative of acrylamide obtained by replacement of one or more of its hydrogens.


(S)-NIPECOTIC ACID

The (S)-enantiomer of nipecotic acid.


acyl group

An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids.


name: 2-allyl-3,5-dichloro-1,4-dihydroxycyclopent-2-enoic acid methyl ester


adamantanones

A member of the class of  adamantanes that is  adamantane carrying at least one oxo group at unspecified position.


An  oxo monocarboxylic acid anion that is the  conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid.


adenosines

Any purine ribonucleoside that is a derivative of adenosine.


aflatoxin

Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins


alanine derivative

An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of alanine by a heteroatom. The definition normally excludes peptides containing alanine residues.


monoethylglycinexylidide

Amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function.


allaric acid

A hexaric acid resulting from formal oxidative ring cleavage of allose.


6-phospho-2-dehydro-D-gluconic acid

A ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid.


aldaric acid

Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups.


aldonate

A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of an aldonic acid.


aldonic acid phosphate

An aldonic acid in which at least one of the hydroxy groups has been phosphorylated.


aldonic acid

Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH.


aldoxime

Oximes of aldehydes RCH=NOH.


alkaloid

Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is  exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids.


alkenylidene group

A divalent group =CnH2n-2 formed from an alkene by removal of two hydrogen atoms from the same carbon atom, the free valencies of which are part of a double bond.


alkyl group

A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom.


S-alkylsulfenic acid

Any SO-thioperoxol in which the substituent attached to sulfur is an alkyl group.


A 6-phospho-beta-D-glucosyl-(1->4)-D-glucose in which the anomeric centre at the reducing end has beta-configuration.


alkylamines

Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups.


artemisinin

A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria.


alkylamino group

Alkyl substituents attached to the remainder of a molecule via nitrogen.


alkylating agent

Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.


name: 4-(9H-beta-carbolin-1-yl)-4-oxobut-2-enoic acid methyl ester


alkyloxy group

An alkyl substituent attached to the remainder of a molecule via oxygen.


alkyne

Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR.


all-cis-7,10,13-hexadecatrienoic acid

A hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13.


A monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac.


An organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively..


allenic fatty acid

Any fatty acid having two double bonds from one carbon atom to two others.


alloisoleucine

A 2-amino-3-methylpentanoic acid having either (2R,3S)- or (2S,3R)-configuration.


An organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac.


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


Dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups.


A group obtained by removing the hydroxy group from the hemiacetal function of alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannose.


name: 1H-indole-3-carboxylic acid, 1-(1,1-dimethyl-2-propenyl) methyl ester


name: 14',15'-dihydroasiaticusin A methyl ester


tert-butylammonium

The cation resulting from the protonation of the nitrogen atom of tert-butylamine.


A hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a methyl group at position 8.


alpha-N-substituted L-arginine

An L-arginine derivative that is L-arginine in which one of the hydrogens attached to the alpha-nitrogen has replaced by another atom or group.


name: 6bS, 7R, 8S)-7-methoxy-4, 8, 9-trihydroxy-1, 6b, 7, 8-tetrahydro-2H-benzo[j]fluoranthen-3-one


alpha-hydroxynitrile

A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group.


alpha-terpineol

A terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2.


7,8-diaminononanoic acid

An amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development.


alpha-tocopherol

A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2.


AMETRYNE

A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively.


amino acid amide

An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group.


amino alcohol

An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group.


amino disaccharide

A disaccharide derivative that is a disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions.


amino-nitrotoluene

A nitrotoluene carrying at least one amino group.


alpha-aminoacyl group

A univalent carboacyl group formed by loss of OH from the carboxy group of an alpha-amino acid.


amino aldehyde

Any aldehyde which contains an amino group.


aminobiphenyl

Any member of the class of biphenyls in which the biphenyl skeleton is substituted by at least one amino group.


aminobutanal

Any member of the class of  butanals carrying by at least one amino group on the butanal skeleton.


aminobutanoyl-CoA

Any member of the class of butanoyl-CoAs having an aminobutanoyl group as the acyl substituent.


aminodiol

An amino alcohol having two hydroxy functional groups.


name: 2-methyloctanoic acid 6-oxo-2-propenyl-3,6-dihydro-2H-pyran-3-yl ester


name: 7-O-methylspinochrome B (2, 3,5trihydroxy-7-methoxy-l , 4-naphthoquinone)


A member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin.


aminoimidazole

Any member of the class of  imidazoles carrying at least one amino substituent.


The cation obtained by protonation of the amino group of 2-phenylethylamine.


benzylaminium

The conjugate acid of benzylamine; major product at pH 7.3.


aminopurine

Any purine having at least one amino substituent.


alpha-sulfophenylacetic acid

An member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group.


aminotoluene

Any member of the class of  toluenes carrying one or more amino groups.


cyclooctene

A cycloalkene with an eight-membered ring.


An androstanoid that is androstane substituted by oxo groups at positions 3 and 17.


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


7beta-aminocephalosporanic acid

The  alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates.


anhydrohexose

Any anhydro sugar formally arising by elimination of water from two hydroxy groups of a single molecule of a hexose or hexose derivative.


anhydro sugar

Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative.


anilines

Any  aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives.


anion

A monoatomic or polyatomic species having one or more elementary charges of the electron.


ansamycin

A class of macrocyclic lactams that consist of an aromatic (phenyl or naphthyl) or quinonoid (benzoquinone or naphthoquinone) moiety that is bridged by an aliphatic chain.


antioxidant

A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.


antiviral agent

A substance that destroys or inhibits replication of viruses.


name: 7-Deoxygardoside methyl ester tetraacetate


arabinan

A polysaccharide composed of arabinose residues.


7-deoxyloganic acid

A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer).


arabinitol

A pentitol that is the sugar alcohol produced by the reduction of arabinose or lyxose. It is found in serum or urine of human infected with Candida albicans.


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


icosanoyl group

A fatty-acyl group derived from icosanoic acid.


arginine derivative

An amino acid derivative resulting from reaction of arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of arginine by a heteroatom. The definition normally excludes peptides containing arginine residues.


name: Nonactic acid-trihomononactic acid dilactone


name: 4-[(3-methyl-2-butenyl)oxy]-6-methoxy-5-methyl-7-phthalidecarboxylic acid methyl ester


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


arsenite ion

An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid.


arsine

Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane.


organoarsonic acid

Any organoarsenic compound that is the As-organyl derivative of arsonic acid.


arenecarboxamide

A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system.


ascorbate

A ketoaldonate that is the conjugate base of ascorbic acid.


L-ascorbic acid

The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.


asparagine

An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group.


asparagine derivative

An amino acid derivative resulting from reaction of asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of asparagine by a heteroatom. The definition normally excludes peptides containing asparagine residues.


aspartate family amino acid

An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class.


aspartic acid

An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent


aspartic acid derivative

An amino acid derivative resulting from reaction of aspartic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen of aspartic acid by a heteroatom. The definition normally excludes peptides containing aspartic acid residues.


A hydroxyflavonoid in which the flavone nucleus is substituted at position 7 by a hydroxy group.


azide

Any nitrogen molecular entity containing the group -N3.


azobenzenes

Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings.


BAFILOMYCIN A1

The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus.


name: 12beta-acetoxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid butyl ester


barbiturates

Members of the class of pyrimidones consisting of pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and its derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure.


benzaldehydes

Any arenecarbaldehyde that consists of a formyl substituted benzene ring and its substituted derivatives thereof.


(-)-cis-carveol

The (1R,5R)-stereoisomer of carveol.


benzenetetrol

Any member of the class of benzenes that is benzene substituted by four hydroxy groups at unspecified positions.


name: 2-amino-3-hydroxy-4-methoxybenzoic acid methyl ester


benzenetriol

A triol in which three hydroxy groups are substituted onto a benzene ring.


benzenes

Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives.


benzimidazoles

An organic heterocyclic compound containing a benzene ring fused to an imidazole ring.


benzoates

A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid.


benzodiazepine alkaloid

Any  alkaloid based on a benzodiazepine skeleton and its substituted derivatives.


benzodiazepine

A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring.


benzoic acids

Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group.


name: 3beta-Hydroxylanosta-7, 9 (11), 24-trien-21-oic acid


benzophenones

Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups.


benzoquinones

Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives.


benzosemiquinones

A semiquinone derived from a benzoquinone by formal addition of one hydrogen atom with its electron.


benzoyl group

The aroyl group formed by loss of OH from the carboxy group of benzoic acid; used as a protecting group in organic synthesis.


benzoyl-CoAs

Any  aroyl-CoA in which the  aroyl group is specified as benzoyl or its substituted derivative.


A methylguanine that is guanine substituted by a methyl group at position 7. It is a metabolite obtained during the methylation of DNA.


benzyl alcohols

Compounds containing a phenylmethanol skeleton.


An omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid.


benzyl 2-methyl-3-hydroxybutanoate

A fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid.


benzylisoquinoline alkaloid

Any isoquinoline alkaloid based on a benzylisoquinoline skeleton.


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


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


name: 4-hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-(hydroxymethyl)ethyl ester


beta-D-galactosyl groups

Any galactosyl group obtained by removing the hydroxy group from the hemiacetal function of beta-D-galactose or of an oligosaccharide with beta-D-galactose at its reducing end.


name: 6-aminopurine-9-carboxylic acid methyl ester


A glycotetraosylceramide having beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose as the tetrasaccharide component.


beta-D-glucoside

Any D-glucoside in which the anomeric centre has beta-configuration.


The (4R,7R)-stereoisomer of  4-isopropenyl-7-methyloxepan-2-one.


beta-D-glucosyl-N-acylsphingosine

A D-glucosyl-N-acylsphingosine in which the glucosyl head group has beta-configuration at the anomeric centre.


name: (7R)-11-hydroxy-sydonic acid methyl ester


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 2.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 7.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 8.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 11.


A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 12.


Major species at pH 7.3.


Published in DOI:10.1080/00021369.1989.10869245. Major species at pH 7.3.


atglistatin

A biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM).


Major species at pH 7.3


pioxaniliprole

A carboxamide resulting from the formal condensation of the carboxy group of 1-(3-chloropyridin-2-yl)-3-[(1,1-dioxidothietan-3-yl)oxy]-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-N-tert-butyl-5-chloro-3-methylbenzamide. It is an insecticide.


bisulflufen

A biphenyl that is 1,1'-biphenyl substituted by fluoro, fluoro, methyl, methyl, (2,2,2-trifluoroethyl)sulfanediyl, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 2, 2', 4, 4', 5, and 5', respectively. It is used as an acaricide.


A 4-methyl-L-glutamic acid in which the methyl group at position 4 adopts R-configuration.


metazosulfuron

A racemate composed of equal amounts of (R)- and (S)-metazosulfuron. It is a herbicide developed by Nissan Chemical Industries Ltd that exhbits high herbicidal activity against Echinocloa oryzicola, annual and perennial weeds such as Eleocharis kuroguwai, Cyperus serotinus and Schoenoplectus maritimus.


(R)-metazosulfuron

The R-enantiomer of metazosulfuron.


(S)-metazosulfuron

The S-enantiomer of metazosulfuron.


pentacosanol

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


fatty alcohol 25:0

Any fatty alcohol containing 25 carbons.


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


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


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


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


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


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


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


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


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


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


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


A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 13.


An organic anionic group obtained by deprotonation of the phosphate OH group of any 3'-end 2'-deoxyribonucleotidyl-deoxyribonucleotide residue.


A tertiary ammonium ion that is the conjugate acid of 1-formylpyrrolizidine resulting from the protonation of the amino group; Major species at pH 7.3.


hexacosanol

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


N-(4-ammoniobutylpyrrolinium) ion(2+)

Major species at pH 7.3


N-(4-oxobutylpyrrolinium) ion

Major species at pH 7.3


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


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


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


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


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


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


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


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


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


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


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


A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 13.


Isosilybin B

Isosilybin B


An organic heterotricyclic compound that is metazocine in which the methyl group at the N-position is replaced by an allyl group.


A secondary carboxamide resulting from the formal condensation of the carboxy group of [(2R,6S)-2,6-dimethylmorpholin-4-yl]acetic acid with the amino group of 2-(7-amino-9H-thioxanthen-4-yl)-6-(morpholin-4-yl)-4H-pyran-4-one. It is an ATM kinase inhibitor (IC50 = 6.3 nM).


hydroxy fatty acid anion(1-)

A fatty acid with a hydroxy group at a position undefined. R1 and R2 are carbon chains with undefined number of carbons, unsaturations or branching. Major microspecies at pH 7.3


A member of the class of thianthrenes that is thianthrene substituted by a 6-(morpholin-4-yl)-4-oxo-4H-pyran-2-yl group at position 1. It is potent inhibitor of ATM kinase.


A member of the class of thianthrenes that is thianthrene substituted by a 4-oxo-6-(piperidin-1-yl)-4H-pyran-2-yl group at position 1. It is a weakly active inhibitor of ATM kinase.


A 4-azidophenylalanine that has L-configuration. It is used as a bioorthogonal click-chemistry reagent.


A phenylalanine derivative that is phenylalanine substituted by a phosphonomethyl group at position 4.


A phenylalanine derivative that is phenylalanine substituted by a carboxymethyl group at position 4.


benquitrione

A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 2,6-dimethylphenyl and 2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl groups at positions 3 and 6, respectively. It is a HPPD inhibitor and a selective herbicide used for the weed control in Sorghum crops.


Major species at pH 7.3


A phenylalanine derivative that is phenylalanine substituted by an azido group at position 4.


Major species at pH 7.3.


A 4-azidophenylalanine that has D-configuration.


A 4-(phosphonomethyl)phenylalanine that has D-configuration.


A 4-(carboxymethyl)phenylalanine that has D-configuration.


A pyrrolizidine alkaloid that is pyrrolizidine substituted by a formyl group at position 1.


(+)-SKF 10.047

The (+)-stereoisomer of SKF-10,047.


The (-)-stereoisomer of SKF-10,047.


isoflucypram

A tertiary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of N-[5-chloro-2-(propan-2-yl)benzyl]cyclopropanamine. It is a broad spectrum fungicide developed by Bayer that exhibits high efficacy against the major fungal diseases of cereal crops (wheat, triticale, rye, barley and oats).


mangicdiene

A sesterterpene synthesised by a terpene synthase from Fusarium graminearum.


fusaterpenol

A diterpenoid synthesised by a monofunctional diterpene synthase from Fusarium graminearum.


A 1-monoglyceride having a D-galactosyl residue at the 3-position.


A fatty acid ester obtained by formal condensation of the carboxy group of a fatty acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Major microspecies at pH 7.3


A triglyceride where at least one of the primary OH groups in the glycerol backbone has a linoleoyl chain.


A triglyceride where at least the sn-2 position in the glycerol backbone has a linoleoyl chain.


2'3'-cyclic di-UMP(2-)

A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via a 2',5'- and a 3',5'-linkage. Major species at pH 7.3.


FUSTIN

The (2R,3R)-stereoisomer of fustin.


(-)-trans-fustin

The (2S,3S)-stereoisomer of fustin.


(+-)-trans-fustin

A racemate composed of equimolar amounts of (+)- and (-)-trans-fustin.


Acylceramides

Category: Sphingolipids - Main Class: Ceramides - Subclass: Acylceramides - Abbreviation: ACer


Fatty acyl carnitines

Category:Fatty Acyls - Main Class:Fatty esters - Subclass:Fatty acyl carnitines - Abbreviation:Car


Category: Glycerolipids - Main Class: Other Glycerolipids (hydroxymethyl-choline) - Abbreviation: DGCC


Category:Glycerolipids - Main Class:Glycosyldiradylglycerols - Subclass:Glycosyldiacylglycerols (Digalactosyldiacylgylcerols) - Abbreviation:DGDG


Category:Glycerolipids - Main Class:Glycosylmonoradylglycerols - Subclass:Glycosylmonoacylglycerols (Digalactosylmonoacylgylcerols) - Abbreviation:DGMG


Major species at pH 7.3


A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes.


A benzoxazine that is 2H-1,4-benzoxazin-3(4H)-one substituted by a hydroxy group at position 5 and a 2-{[2-(cyclohexyl{N-[2-(3,4-dichlorophenyl)ethyl]-beta-alanyl}amino)ethyl]amino}ethyl group at position 8. It is a potent and selective inhibitor of SMYD2.


(+)-somaliensene B

A sesterterpene that is 1-methylcyclohexene substituted by a (5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl group at position 4 (the 4R-stereoisomer).


Compound D

Compound D


A synthetic 5-methyl-cytosine analogue. Derived in DNA from cytosine using engineered methyltransferases and synthetic cofactor analogues. Used for various biotechnological approaches, f.e. click-chemistry-assisted site-specific labeling of DNA


(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.


methyldehydrofosmidomycin zwitterion

Major species at pH 7.3


sarcorine

A steroid alkaloid that is 5alpha-pregnane substituted by an acetylamino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21.


A member of the class of pyrimidines that is pyrimidine substituted by a hydroxymethyl group at position 2.


A diether that is (ethoxymethoxy)ethane substituted by a 2-aminoethyl group at position 1.


A member of the class of aminoacridines that is acridin-9-amine substituted by [(furan-2-yl)methyl]amino and ethoxy groups at positions 3 and 7, respectively. It is a lysine deficient protein kinase (WNK) signaling inhibitor (IC50 = 16 muM).


isosarcodine

A steroid alkaloid that is 5alpha-pregnane substituted by an acetyl(methyl)amino group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21.


sarcodine

A steroid alkaloid that is 5alpha-pregnane substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21.


sarcocine

A steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21.


pachyaximine A

A steroid alkaloid that is pregn-5-ene substituted by a methoxy group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21.


A nucleoside analogue that is cytidine substituted by an ethynyl group at position 5.


bilirubin IXbeta(2-)

major species at pH 7.3


23-oxo steroid

Any oxo steroid carrying the oxo group at position 23.


zuranolone

A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults.


An aza-steroid that is (8xi,9xi,14xi)-androsta-5,16-diene substituted by (4-fluorobenzoyl)amino and 4-methyl-1H-imidazol-1-yl groups at positions 3S and 17, respectively. It is a potent anti-cancer agent that inhibits androgen synthesis and CYP17A1.


vamorolone

A 3-oxo-Delta(1),Delta(4)-steroid that is pregna-1,4,9(11)-trien-17-ol substituted by oxo, oxo, and hydroxy groups at positions 3, 20, and 21, respectively. It is approved by the FDA for the treatment of patients with Duchenne muscular dystrophy aged 2 years and older.


A member of the class of pyrrolopyrazoles that is 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole substituted by 2,4-difluorobenzyl and 4-(dimethylcarbamoyl)pyrimidin-2-yl groups at positions 2 and 5, respectively. It targets the AMPA receptor GluA2 subunit and exhibits potent effects in restoring neurological function and myelination in  mouse models for multiple sclerosis.


ulotaront

A member of the class of thienopyrans that is 4,7-dihydro-5H-thieno[2,3-c]pyran substituted by a (methylamino)methyl at position 7S. It is a trace amine-associated receptor 1 and serotonin 5-HT1A receptors agonist that has demonstrated efficacy in the treatment of patients with schizophrenia.


Diterpene produced by Amycolatopis arida


Guancastane diterpene from Candolleomyces candolleanus


(+)-Alloaromadendrene

Sesquiterpene from Agelas clathrodes


dihydroserrulatene

A diterpene from Leucophyllum frutescens.


Merosterolic acid B

Meroterpenoid from Scytonema sp. cyanobacteria mutant


Merosterolic acid A

Meroterpenoid from Scytonema sp. cyanobacteria


Drimenyl diphosphate

Substrate for drimenol synthase


(3R, 6R)-Pleostene

Sesquiterpene from Lepista nuda


Isobazzanene

Sesquiterpene from Lepista nuda


Sesquiterpene from T. versicolor


zonarene

A sesquiterpene that is 1,2,3,7,8,8a-hexahydronaphthalene which is substituted at positions 1 and 6 by methyl groups and at position 4 by an isopropyl group (the 1S-isomer).


Sesquiterpene


subrutilane

A sesterterpene produced by subrutilane synthase from the bacterium Streptomyces subrutilus.


pemafibrate

A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-amine in which the amino hydrogens are replaced by 3-[(1R)-1-carboxypropoxy]benzyl and 3-(4-methoxyphenoxy)propyl groups. It is a selective peroxisome proliferator-activated receptor (PPAR)-alpha agonist that is used for the treatment of hyperlipidaemia.


sesterfisherate

Major species at pH 7.3


smoothib

An imidazopyrazole that is 1,6-dihydroimidazo[4,5-c]pyrazole substituted by 4-methylbenzyl and 4-{4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}phenyl groups at positions 1 and 5, respectively. It is a novel inhibitor of the Hedgehog signaling pathway.


A 1-stannylbutan-2-ol carrying a butyl substituent on the tin atom.


A 1-stannylbutan-2-ol carrying two butyl groups on the tin atom.


A 1-stannylbutan-2-ol carrying no other substituents on the tin atom.


A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase.


amino-acid betaine

Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms.


betalain

Any of a group of coloured alkaloids occurring widely in plants of the order Centrospermae. They are divided into two groups, betacyanins and betaxanthins, and both occur in plant vacuoles.


bile salt

A sodium salt of the conjugate of any bile acid with either glycine or taurine.


A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha.


A member of the class of indazoles that is 1H-indazole substituted by a [6-(methylamino)-3-nitropyridin-2-yl]amino group at position 5. It is an inhibitor of heat shock factor 1 (IC50 = 1.2muM) and suppresses tumour growth in mouse xenograft models.


primary methyl ammonium ion

An ammonium ion derivative resulting from the protonation of the nitrogen atom of a primary methyl amino compound. Major species at pH 7.3.


An organosulfonate oxoanion that is the conjugate base of 3-(trimethylsilyl)propane-1-sulfonic acid resulting from the deprotonation of the sulfo group; Major species at pH 7.3.


Major species at pH 7.3.


biphenyls

Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond.


name: (-)-2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxylic acid methyl ester


name: bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide


name: bis-L-cysteinyl bis-L-histidino diiron disulfide


name: 3,3-Dimethyl allyl-p-propenyl phenyl ether


A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha .


bisphenol

By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). The term also includes analogues in the the methylene (or substituted methylene) group has been replaced by a heteroatom.


bisphosphoglyceric acid

A glyceric acid phosphate in which both of the hydroxy groups have been phosphorylated.


bleomycin

A glycopeptide produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2.


borate

Salts and esters of boric acid.


borate ion

Any inorganic anion that is formally derived from boric acid. The term includes polymeric anions containing chains of BO3 structural units sharing one oxygen atom (e.g. di-, tri-, and tetraborates) as well as chains or rings sharing two oxygen atoms (e.g. metaborates).


name: Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester


cis-cyclooctene

A cyclooctene in which the double bond adopts cis-configuration.


Major species at pH 7.3


pirtobrutinib

A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma.


elacestrant

A member of the class of tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted by hydroxy group at position 2 and by a 2-(ethyl{4-[2-(ethylamino)ethyl]benzyl}amino)-4-methoxyphenyl group at position 6R. It is a is an estrogen receptor degrader indicated for the treatment of postmenopausal women or adult men, with ER-positive, HER2-negative, ESR1-mutated advanced or metastatic breast cancer with disease progression following at least one line of endocrine therapy.


Major species at pH 7.3.


An alpha-amino-acid residue derived from N6-[(R)-S8-isobutyryldihydrolipoyl]-L-lysine.


nirogacestat

A member of the class of imidazoles that is 1H-imidazole substituted by a 1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl group at position 1 and a {N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-L-norvalyl}amino group at position 4. It is a gamma-secretase inhibitor whose hydrobromide salt is indicated for adult patients with progressing desmoid tumours who require systemic treatment.


A secondary ammonium ion resulting from the protonation of the two secondary amino groups of nirogacestat; Major species at pH 7.3.


repotrectinib

An azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer.


fruquintinib

A member of the class of quinazolines that is quinazoline substituted by [2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy, methoxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a highly potent and selective inhibitor of VEGFR 1, 2 and 3 (IC50 = 33, 0.35, and 35 nM) used for the treatment of metastatic colorectal cancer.


capivasertib

An aminopiperidine that is piperidine substituted by 7H-pyrrolo[2,3-d]pyrimidin-4-yl, amino, and [(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]aminocarbonyl groups at positions 1, 4, and 4, respectively. It is a pan-AKT kinase inhibitor used in combination with fulvestrant for the treatment of adult patients with hormone receptor (HR)-positive, human epidermal growth factor receptor 2 (HER2)-negative, locally advanced or metastatic breast cancer with one or more PIK3CA/AKT1/PTEN-alterations.


daprodustat

A member of the class of  barbiturates that is barbituric acid substituted by cyclohexyl groups at positions 1 and 3, and by a (carboxymethyl)aminocarbonyl group at position 5. It is an inhibitor of hypoxia-inducible factor prolyl hydroxylase developed by GlaxoSmithKline for the treatment of anaemia in patients with chronic kidney disease.


bexagliflozin

A C-glycosyl comprising of beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl group. It is a sodium-glucose co-transporter 2 (SGLT2) inhibitor indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus.


sotagliflozin

An S-glycosyl compound that is 1-thio-beta-L-xylopyranose in which the anomeric hydroxy group is replaced by a 4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl group and the thiol is replaced by a methylsulfanediyl group. It is an inhibitor of SGLT1 and SGLT2 that is approved to reduce the risk of cardiovascular death, hospitalization for heart failure, and urgent heart failure visit in adults with heart failure or type 2 diabetes mellitus, chronic kidney disease, and other cardiovascular risk.


bromate salt

Any salt that has chlorate, [BrO3](-), as the anionic component.


etrasimod

An organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells).


A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


ritlecitinib

A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases.


An organic cation that is the conjugate acid of ritlecitinib resulting from the protonation of the nitrogen in the pyrrolopyrimidine ring; Major species at pH 7.3.


fezolinetant

A triazolopyrazine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine substituted by 3-methyl-1,2,4-thiadiazol-5-yl, 4-fluorobenzoyl and methyl groups at positions 3, 7, and 8R, respectively. It is a prescription medicine used to reduce moderate to severe vasomotor symptoms due to menopause.


A fluoroindole that is 1H-indole substituted by a beta-D-glucopyranosyl, 4-cyclopropylbenzyl, and fluoro groups at positions 1, 3 and 4, respectively. It is a highly potent and selective SGLT2 inhibitor, with antihyperglycemic effects in high-fat diet-fed KK mice.


name: Cytidine 2',3'-cyclic monophosphoric acid


bromohydrocarbon

A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom.


bromoalkane

Any haloalkane that consists of an alkane substituted by at least one bromine atom.


bromoamino acid

An amino acid containing at least one bromo substituent.


bromobisphenol

A bisphenol substituted by at least one bromo group and its derivatives.


name: 2-Propanol, 1-(dimethylamino)-, acetate (ester)


name: Nonaneperoxoic acid, 1,1-dimethylethyl ester


name: Propanoic acid, 2-methyl-, 3-hydroxy-2,2,4-trimethylpentyl ester


butanals

An aldehyde based on a butanal skeleton and its substituted derivatives.


name: D-Alanine, N-propargyloxycarbonyl-, propargyl ester


name: (4-Methylphenyl) methanol, neopentyl ether


butanediols

A diol that is a butanediol or a derivative of a butanediol.


kinesin-1 modulator


environmentally persistent free radical

Any organic free radical stabilized on or inside other fine particles (PM2.5). It is a class of toxic air pollutants that have strong durability, can generate reactive oxygen species, and cause serious environmental pollution and toxicity.


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

Major microspecies at pH 7.3.


A monocarboxylic acid anion that is the conjugate base of icas#12 resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


An alpha-amino-acid residue derived from N6-[(R)-S8-acetyldihydrolipoyl]-L-lysine.


3-trisulfanyl-L-alanine zwitterion

An L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the amino group of 3-trisulfanyl-L-alanine; Major species at pH 7.3.


D-hexose 6-phosphate(2-)

A D-hexose phosphate(2-) that is the conjugate base of D-hexose 6-phosphate resulting from the deprotonation of the phosphate OH groups; Major microspecies at pH 7.3.


This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).


sulodexide

A methyladenosine compound in which two methyl groups are attached to N(6) of the adenine nucleobase and O(2) of the sugar.


PE-NMe-HexCer 38:0;O4

A phosphorylated glycosphingolipid with 38 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 39:0;O4

A phosphorylated glycosphingolipid with 39 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 40:0;O4

A phosphorylated glycosphingolipid with 40 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 41:0;O4

A phosphorylated glycosphingolipid with 41 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 42:0;O4

A phosphorylated glycosphingolipid with 42 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 43:0;O4

A phosphorylated glycosphingolipid with 43 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 44:0;O4

A phosphorylated glycosphingolipid with 44 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-NMe-HexCer 45:0;O4

A phosphorylated glycosphingolipid with 45 carbons. Contains a mono-methyl phosphoethanolamine residue


PE-HexCer 39:0;O4

A phosphorylated glycosphingolipid with 39 carbons. Contains phosphoethanolamine residue


PE-HexCer 40:0;O4

A phosphorylated glycosphingolipid with 40 carbons. Contains phosphoethanolamine residue


PE-HexCer 41:0;O4

A phosphorylated glycosphingolipid with 41 carbons. Contains phosphoethanolamine residue


cinflubrolin

A racemate comprising equimolar amounts of (1R,2S,4S)-cinflubrolin and (1S,2R,4R)-cinflubrolin. It is a herbicide used for the control of resistant grass weeds.


An oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-bromo-6-fluorophenyl)methoxy group.


The (1R,2S,4S)-isomer of cinflubrolin.


The (1S,2R,4R)-isomer of cinflubrolin.


7alpha -hydroxytestosterone

An androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin


Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid.


cybenzoxasulfyl

A racemate comprising equal amounts of (R)- and (S)-cybenzoxasulfyl. It is an insecticide developed by Nihon Nohyaku Co.


(R)-cybenzoxasulfyl

The (R)-enantiomer of cybenzoxasulfyl.


(S)-cybenzoxasulfyl

The (S)-enantiomer of cybenzoxasulfyl.


3-(pyrimidin-2-yl)propanoic acid

A member of the class of pyrimidines that is pyrimidine substituted by a 2-carboxyethyl group at position 2.


butanone

Any  ketone that is butane substituted by an oxo group at unspecified position.


A 1,3-benzoxazole substituted by 5-cyclopropyl-3-(ethylsulfonyl)pyridin-2-yl and (trifluoromethyl)sulfinyl groups at positions 2 and 5, respectively.


An organic anionic group obtained by deprotonation of the phosphinic acid and the carboxylic acid groups; major microspecies at pH 7.3.


An S-substituted L-cysteine where the S-substituent is specified as trisulfanyl.


Major species at pH 7.3.


A phenylalkylamine that is propan-1-amine substituted by a phenyl group at position 2. It is classified as a doping agent by the World Anti-Doping Agency.


A tetracyclic sesquiterpenoid.


The (S)-enantiomer of 2-phenylpropylamine.


sparsentan

A biphenyl that is 1,1'-biphenyl substituted by (4,5-dimethyl-1,2-oxazol-3-yl)aminosulfonyl, ethoxymethyl, and (2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl groups at positions 2, 2' and 4', respectively. It is a dual antagonist of endothelin and angiotensin II receptors approved for the reduction of proteinuria in adults with primary immunoglobulin A nephropathy at risk of rapid disease progression.


Major microspecies at pH 7.3 of silphinene-15-oic acid


An alanine derivative that is alanine substituted by a naphthalen-2-yl group at position 3.


rebaudioside B

A rebaudioside that is steviol in which the hydroxy group is replaced by a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl group.


durlobactam

A member of the class of azabicycloalkanes that is (1R,2S,5R)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group.


butanoyl-CoAs

Any short-chain fatty acyl-CoA in which the acyl group specified is butanoyl or its substituted derivative.


HE800 exopolysaccharide

The polysaccharide consists of a linear tetrasaccharide repeating unit with the following structure: [(3)-b-D-GlcpNAc-(1.4)-b-D-GlcpA-(1.4)-b-D-GlcpA-(1.4)-a-D-GalpNAc-(1)]n


A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


An organosulfate oxoanion that is the conjugate base of durlobactam, obtained by deprotonation of the sulfo group; Major species at pH 7.3.


xacduro

A co-packaged medication containing sulbactam sodium and durlobactam sodium. It is used for the treatment of hospital-acquired bacterial pneumonia and ventilator-associated bacterial pneumonia, caused by susceptible isolates of Acinetobacter baumannii-calcoaceticus complex.


A keto-disaccharide that is maltose in which the glucosyl 3'-hydroxy group has been reduced to a keto group.


deacetylipecoside aglycone(1+)

An organic cation that is the conjugate acid of deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3


An organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside, arising from protonation of the secondary amino group; major species at pH 7.3


An organic cation that is the conjugate acid of 6-O-methyldeacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3.


N-deacetylisoipecoside aglycone(1+)

An organic cation that is the conjugate acid of N-deacetylisoipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3.


An organic cation that is the conjugate acid of 6-O-methyldeacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3.


An organic cation that is the conjugate acid of 6-O-methyl-deacetylipecoside aglycone, arising from protonation of the secondary amino group; major species at pH 7.3.


bis(dimethylamino)phospho-L-tyrosine

An L-tyrosine derivative that is L-tyrosine in which the phenolic hydroxy group is substituted by a [bis(dimethylamino)phosphoryl]oxy group.


Fluorogenic tri-peptide substrate for measuring the "trypsin-like" peptidase activity of the 20S proteasome. Each of the two 20S internal beta-type rings harbors three different proteolytically active sites:beta-1 ("post-glutamyl peptide hydrolase" site), beta-2 ("trypsin-like" site) and beta-5 ("chymotrypsin-like" site). This peptide is also substrate for the Kex2 endopeptidase from S. Cervisiae, which has substrate specificity toward the C-terminal side of LR, PR and RR sequences. In addition, the peptide can be cleaved by Kalikrein 5 with a P1 site preference for basic residues (R and K).


A dihydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a 3-oxo-beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage.


Z-Leu-Leu-Glu-AMC

A tripeptide that is L-leu-L-leu-L-Glu with a Cbz group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a fluorogenic substrate for measuring the peptidylglutamyl peptide-hydrolyzing activity of the 20S proteasome.


Major microspecies at pH 7.3


subrutilene A

A sesterterpene produced in the bacterium Streptomyces subrutilus.


Major species at pH 7.3.


di-L-cysteinyl-trisulfide residue

Two L-cysteine residues linked by a trisulfide bridge


palmitic acid-d31

A C16 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms.


3-methylbutaneperoxoic acid

The peracid of isovaleric acid where the acidic -OH group has been replaced by an -OOH group.


butenoic acid

Any C4, straight-chain fatty acid containing one double bond.


(3R)-3-methyl-L-arginine zwitterion

Major species at pH 7.3.


A bicyclic diterpene natural product.


A bicyclic diterpene natural product from Streptomyces collinus.


collinodiene

A diterpene produced by a diterpene synthase from Streptomyces collinus.


trofinetide

A tripeptide comprising of glycine, 2-methyl-L-proline, and L-glutamic acid joined in sequence by peptide linkages.  It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older.


A member of the class of piperidones that is piperidin-4-one substituted by a 3-oxoprop-1-en-3-yl group at position 1 and 4-nitrobenzylidene groups at positions 3 and 5. It is an inhibitor of ubiquitin-specific-processing protease 14 (USP14) and ubiquitin carboxyl-terminal hydrolase isozyme L5 (UCHL5).


A dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc.


An acetamide that is 1,4-phenylenediamine in which the the amino group at position 4 is replaced by an acetylamino group.


ethyl L-phenylalaninate

An L-phenylalanine derivative that is the ethyl ester of L-phenylalanine.


N-lauryldiethanolamine

An aminodiol that is dodecylamine in which the amino hydrogens are replaced by 2-hydroxyethyl groups.


A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-ethyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes.


A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-methyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes.


A non-proteinogenic amino acid that contains a 1,2,4,5-tetrazine-butyl group that can be used for bio-orthogonal, click-chemistry reactions when reacted with strained trans-cyclooctenes.


Product of glutathion transfer onto dichloroacette (DCA), catalyzed by GSTZ1


Major microspecies at pH 7.3.


A primary ammonium ion that is the conjugate acid of 5-methyltryptamine obtained by protonation of the primary amino group; Major species at pH 7.3.


zavegepant

A member of the class of ureas that is urea in which both amino groups are replaced by 4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl and {(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl}amino groups. It is a calcitonin gene-related peptide receptor antagonist whose hydrochloride salt has been approved by the FDA for the acute treatment of migraine.


A tertiary ammonium ion that is the conjugate acid of zavegepant resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3.


A tertiary ammonium ion that is conjugate acid of gepirone resulting from the protonation of the piperazine nitrogen; Major species at pH 7.3.


flotufolastat F-18

An (18)F radiopharmaceutical which is used as a radioactive diagnostic agent for positron emission tomography (PET) of prostate-specific membrane antigen positive lesions in men with prostate cancer.


leniolisib

A pyridopyrimidine that is 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine substituted by [(3S)-1-propanoylpyrrolidin-3-yl]amino and 6-methoxy-5-(trifluoromethyl)pyridin-3-yl groups at positions 4 and 6, respectively.


butanamides

A fatty amide derived based on a butanamide skeleton and its substituted derivatives.


iptacopan

A member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity.


A tertiary ammonium ion that is the conjugate acid of iptacopan resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3.


lotilaner

A member of the class of isoxazoles that is 4,5-dihydro-1,2-oxazole substituted by 4-methyl-5-({2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}carbamoyl)thiophen-2-yl, trifluoromethyl, and 3,4,5-trichlorophenyl groups at positions 3, 5 and 5, respectively (the 5S-stereoisomer). It is a gamma-aminobutyric acid (GABA)-gated chloride channel inhibitor selective for mites, approved for the treatment of Demodex blepharitis.


perfluorohexyloctane

A fluoroalkane that is tetradecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It is an ophthalmic solution used to treat the signs and symptoms of dry eye disease.


zilucoplan

A 15 amino-acid, synthetic macrocyclic peptide with formula C172H278N24O55. Its sodium salt is used for the treatment of generalised myasthenia gravis (a disease that leads to muscle weakness and tiredness) in adults whose immune system produces antibodies against acetylcholine receptors.


omaveloxolone

A semi-synthetic triterpenoid drug. It is an Nrf2 activator that is approved for the treatment of Friedreich's ataxia in adults and adolescents aged 16 years and older.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a (5R,7R,8R)-5,7,8-trihydroxy-S-3-oxononanoyl group; major microspecies at pH 7.3


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a 4-carboxy-3-alkylbut-(2E)-enoyl group; major microspecies at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a 3-alkylbut-2-enoyl group; major microspecies at pH 7.3.


Major microspecies at pH 7.3.


geranylgeranyl acetate

An acetate ester obtained by the formal condensation of acetic acid with (E,E,E)-geranylgeraniol.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a 3-carboxymethyl-3-hydroxyacyl group; major microspecies at pH 7.3.


An acetylenic compound that is butyne substituted by a hydroxy group at position 1.


A peptide anion resulting from the deprotonation of the five carboxy groups and protonation of the L-arginine nitrogen; Major species at pH 7.3.


flotufolastat F-18(9-)

A nonacarboxylic acid anion obtained by deprotonation of all nine carboxy groups of flotufolastat F-18. The major species at pH 7.3.


nonacarboxylic acid anion

A carboxylic acid anion formed by deprotonation of at least one of the nine carboxy groups of any nonacarboxylic acid.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a 4-carboxy-3-methylbut-(2E)-enoyl group; major microspecies at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is a 3-methylbut-2-enoyl group; major microspecies at pH 7.3.


butynal

An aldehyde that is butanal consisting of a triple bond at unspecified position.


rezafungin

A member of the family of echinocandins that inhibits 1,3-beta-D-glucan synthase. It is developed by Cidara Therapeutics and approved for the treatment of candidaemia and invasive candidiasis in patients aged >= 18 years who have limited or no alternative treatment options.


Major microspecies at pH 7.3


fatty amide anion

The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide.


lynenic acid anion

A docosatetraenoate that is the conjugate base of lynenic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


An organic cation that is the conjugate acid of pentostatin arising from protonation of the imine nitrogen; Major microspecies at pH 7.3.


A beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholic acid.


(E)-thiourocanate thione form

Major microspecies at pH 7.3


A monounsaturated fatty acid anion that is the conjugate base of (9Z)-pentadecenoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3.


A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 18-hydroxyoleic acid with beta-sophorose.


A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis.


A purine 3'-deoxyribonucleoside that is inosine in which the hydroxy group at position 3' is replaced by a hydrogen.


(4Z,15Z)-mesobilirubin IXalpha(2-)

Major species at pH 7.3


An N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-glutamic acid.


A dicarboxylic acid dianion resulting from the deprotonation of the carboxy groups of (4E,15E)-bilirubin-IXalpha  C12-beta-D-glucosyluronic acid; major species at pH 7.3.


butynediol

Any acetylenic compound that is butyne substituted by two hydroxy groups at unspecified positions.


The conjugate base of cis-4-hydroxycyclohexane-1-carboxylic acid; major species at pH 7.3.


A cyclohexenecarboxylate that is the conjugate base of 4-oxocyclohex-2-ene-1-carboxylic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3.


Major microspecies at pH 7.3.


name: (4Z,15Z)-bilirubin IXalpha  C8-beta-D-glucuronoside(2-)

description: Major species at pH 7.3


Major species at pH 7.3.


N-choloyl-L-alpha-amino acid anion

The conjugate base of an N-choloyl-L-alpha-amino acid.


9-pentadecenoic acid

A pentadecenoic acid having its double bond in the 9-position.


(9Z)-pentadecenoic acid

A 9-pentadecenoic acid in which the double bond adopts cis-configuration.


(9E)-pentadecenoic acid

A 9-pentadecenoic acid in which the double bond adopts trans-configuration.


disuccinimidyl suberate

A N-hydroxysuccinimide ester resulting from the formal condensation of the two carboxy groups of suberic acid with the hydroxy group of 1-hydroxypyrrolidine-2,5-dione. It is a noncleavable and membrane permeable crosslinker.


L-arginyl-AMP

A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-arginine.


solasodine 3-beta-D-glucoside

A sterol 3-beta-D-glucoside having solasodine as the sterol component.


S-nitroso-coenzyme A

A nitrosothio compound that is coenzyme A in which the thiol group is replaced by a nitrososulfanediyl group.


camonsertib

A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine substituted by 1H-pyrazol-3-yl, (3-endo)-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl, and (3R)-3-methylmorpholin-4-yl groups at positions 1, 4 and 6, respectively. It is a highly potent and selective inhibitor of ATR kinase (IC50 = 1 nM).


An hydroxysulfenamide glutathione peptide anion; major microspecies at pH 7.3.


An epoxide that is cyclohexene substituted at positions 3 and 4 by an epoxy group.


An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3,4-dimethoxy-L-phenylalanine; major species at pH 7.3.


A cinnamate that is the conjugate base of 3,4-dimethoxycinnamic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3.


herquline C(1+)

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


A L-tyrosine derivative that is L-dopa in which the hydroxy groups at positions 3 and 4 of the phenyl ring are replaced by methoxy groups.


bentioflumin

An aryl sulfide that is benzene substituted by {[2-(methoxycarbonyl)phenyl]methyl}amino, fluoro, chloro, and (2,2,2-trifluoroethyl)sulfanediyl groups at positions 1, 2, 4 and 5, respectively. It is an acaricide discovered by Shandong Kangqiao Bio-technology Co. Ltd that is highly effective against citrus rust mites, red spider mites, and two-spotted spider mites and has excellent leaf penetration properties.


tiapyrachlor

A member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by pyridin-3-yl, chloro, and ethyl[3-(methylsulfonyl)propanoyl]amino groups at positions 2, 4 and 5, respectively. It is an insecticide developed by Corteva that has excellent activity against sap-feeding insects.


Major microspecies at pH 7.3.


cadinane sesquiterpenoid

Any sesquiterpenoid with a cadinane skeleton.


fenopyramid

A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid with the amino group of 2-[2,4-bis(trifluoromethyl)phenoxy]aniline. It is a fungicide developed by Shandong United Pesticide Industry Co. that demonstrates effective control against soybean rust, corn rust, and wheat powdery mildew.


piperflanilide

A benzamide resulting from the formal condensation of the carboxy group of 3-{[(2,2-difluoro-1,3-benzodioxol-5-yl)carbonyl](methyl)amino}-2-fluorobenzoic acid with the amino group of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline. It is an insecticide developed by Jiangsu Yangnong Chemical Co., Ltd.


ambiguine H(1+)

An organic cation that is the conjugate acid of ambiguine H resulting from the protonation of the isocyano group; Major microspecies at pH 7.3.


pyraquinate

A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 3-chlorophenyl, methyl, and {5-[(diethylcarbamoyl)oxy]-1,3-dimethyl-1H-pyrazol-4-yl}carbonyl groups at positions 3, 5, and 6, respectively. It is a herbicide developed by Liaoning Cynda Chemical Co. Ltd.


etherolenate

A long-chain fatty acid anion that is the conjugate base of etherolenic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3.


etheroleate

Major microspecies at pH 7.3.


cadinene

Any sesquiterpene having a cadinane skeleton containing one or more C=C bonds.


flupyroxystrobin

A member of the class of pyridines that is pyridine substituted by 2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenoxy and trifluoromethyl groups at positions 2 and 4, respectively. It is an insecticide developed by Syngenta Crop Protection AG.


indazapyroxamet

A member of the class of indazoles that is 2H-indazole substituted by pyridin-3-yl and N-(1-methylcyclopropyl)aminoacyl groups at positions 2 and 4, respectively. It is an insecticide developed by FMC Corp.


eltanexor

A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-3-oxo-2-(pyrimidin-5-yl)prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a second-generation exportin 1 inhibitor that is currently in phase II clinical trial for the treatment of patients with higher relapsed/refractory myelodysplastic neoplasms.


selinexor

A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1Z)-3-oxo-3-[2-(pyrazin-2-yl)hydrazinyl]prop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is a prescription medicine approved for the treatment of adult patients with relapsed or refractory diffuse large B-cell lymphoma.


A member of the class of triazoles that is 1H-1,2,4-triazole substituted by (1E)-3-amino-2-{4-[(methylsulfonyl)amino]phenyl}-3-oxoprop-1-en-1-yl and 3,5-bis(trifluoromethyl)phenyl groups at positions 1 and 3, respectively. It is an exportin 1 inhibitor.


triafamone

A methoxy-1,3,5-triazine that is 1,3,5-triazine substituted by 2-{[(difluoromethyl)sulfonyl](methyl)amino}-3-fluorobenzoyl, methoxy and methoxy groups at positions 2, 4, and 6, respectively. It is a herbicide developed by Bayer CropScience AG for weed control in rice and its mode of action is inhibition of the enzyme acetolactate synthase.


cadmium atom

An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common.


iofensulfuron

An N-sulfonylurea that is N-carbamoyl-2-iodobenzenesulfonamide bearing a 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituent at position N3.


An organic anion that is the conjugate base of iofensulfuron resulting from the deprotonation of the N-sulfonylurea moiety: Major species at pH 7.3.


4-oxocyclohex-2-ene-1-carboxylic acid

A cyclohexenecarboxylic acid that is 4-oxocyclohexanecarboxylic acid carrying a double bond at position 2.


pre-putrebactin zwitterion

A zwitterion obtained by transfer of a proton from the carboxy group to the amino group of pre-putrebactin; Major microspecies at pH 7.3.


bisucaberin B zwitterion

A tautomer resulting from the transfer of a proton from the carboxy group to the amino group of bisucaberin B; Major microspecies at pH 7.3.


A diester resulting from the formal condensation of the two hydroxy groups of 3-fluorocatechol with the carboxy groups of 3-hydroxybenzoic acid. It is an inhibitor of glucose transporter 1 (GLUT1) that suppresses tumour growth in mouse xenograft models.


name: 1,25-dihydroxy-2,4-dinor-1,3-secovitamin d3 / 1,25-dihydroxy-2,4-dinor-1,3-secocholecalciferol


name: 8-hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate


CAMALEXIN

An indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group.


name: (10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol


A member of the class of piperidines that is piperidine substituted by a propyl group at position 2.


ferriheme c di-L-cysteine(1-) residue

An organic anionic group that is ferriheme c(1-) bound to cytochrome c by two L-cysteine residues; major species at pH 7.3.


belongs to the class of organic compounds known as dipeptides. TMAP was previously an unknown potential plasma biomarker for glomerular filtration rate (GFR) but its structure has since been elucidated (PMID: 28706470 ). TMAP has also been identified as a potential plasma biomarker of reduced kidney function in early chronic kidney disease (CKD), end stage renal disease (ESRD), and hemodialytic clearance (PMID: 31048706 )


mogroside I-A1

A mogroside that is mogrol in which the hydroxyl hydrogen at position 24 has been replaced by a beta-D-glucosyl residue.


Asp-Lys zwitterion

A dipeptide zwitterion resulting from transfer of protons from the carboxy groups to the amino groups of Asp-Lys; major species at pH 7.3.


A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Lys-Ala; major species at pH 7.3.


A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Arg-Gly; major species at pH 7.3.


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


His-Gly zwitterion

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