A 1-(alk-1-enyl)-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group has Z geochemistry.


ICARIIN

A member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo).


A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as oleoyl.


A 3-sn-phosphatidyl-L-serine(1-) in which the 1-acyl group is specified as oleoyl.


An 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3.


An omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An organosulfate oxoanion obtained by deprotonation of the sulfate group of 1-(3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucosyl)-N-acylsphingosine; major species at pH 7.3.


A very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata.


A galactosylglycerolipid with an alkyl group at the sn-1 position, an acyl group at the sn-2 position and a beta-D-galactosyl residue at the sn-3 position.


An organosulfate oxoanion obtained by deprotonation of the sulfate group of any 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol; major species at pH 7.3.


An organosulfate oxoanion obtained by deprotonation of the sulfate group of any 1,2-diacyl-3-(3-O-sulfo-beta-D-galactosyl)glycerol; major species at pH 7.3.


ceritinib

A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer.


A single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand.


A polyanionic polymer obtained by deprotonation of the diphosphate and carboxy groups of [GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3.


ganglioside GD3(2-)

A carbohydrate acid derivative dianion that is the conjugate base of the ganglioside GD3 arising from deprotonation of the neuraminosyl carboxy groups; major species at pH 7.3.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT3; major species at pH 7.3.


hexacosanal

A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax.


A thioribose consisting of D-ribofuranose in which the hydroxy group at position 3 is replaced by a methylthio group.


octacosanal

A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol.


AMP 3'-end(1-) residue

A 3'-end ribonucleotide(1-) residue obtained by deprotonation of the phosphate OH group of 3'-end AMP residue; major species at pH 7.3.


cis-9-nonadecenoic acid

A monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1a; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as acetyl.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1a; major species at pH 7.3.


cis-8-heptadecenoic acid

A heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as malonyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as acetoacetyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxybutanoyl.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-butenoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as butanoyl.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxohexanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxyhexanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-hexenoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as hexanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxooctanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxyoctanoyl.


An O-(S-(2E)-enoylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as (2E)-octenoyl; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as octanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxodecanoyl.


An alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-decenoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as decanoyl.


OXMETIDINE

A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxydodecanoyl.


An alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-dodecenoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxotetradecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxytetradecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-tetradecenoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as tetradecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxohexadecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxyhexadecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-hexadecenoyl.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as hexadecanoyl.


A beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as stearoyl.


ganglioside GM2 (18:0) (1-)

An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM2 (18:0); major species at pH 7.3.


An N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as stearoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as 3-oxooctadecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxyoctadecanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (2E)-octadecenoyl.


oxolucidine B

An organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group.


ALLITRIDIN

An organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity


organic trisulfide

An organosulfur compound with structure Compounds of structure R(1)SSSR(2) in which R(1) and R(2) are organic groups.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-leucyl)adenylyl group


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as octadecanoyl.


mastoparan

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-alanyl)adenylyl group


An alpha-amino-acid residue anion obtained by deprotonation of the carboxy and phosphate groups of C-terminal-gamma-L-glutamyl-L-2-aminoadipic acid 6-phosphate group. Major structure at pH 7.3


An alpha-amino-acid residue anion obtained by deprotonation of the carboxy groups of C-terminal-gamma-L-glutamyl-L-2-aminoadipic acid semialdehyde group. Major structure at pH 7.3


L-ALANINOL

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


An alpha-amino-acid residue anion obtained by deprotonation of the carboxy groups of C-terminal-gamma-L-glutamyl-L-2-aminoadipic acid group. Major structure at pH 7.3


mastoparan-AF

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


An aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1).


mastoparan-A

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


dorsomorphin

A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling.


mastoparan-B

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


A 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl.


3'-(L-arginyl)adenylyl(1+) group

An organic cationic group obtained by deprotonation of the phosphate function and protonation of the amino and guanidino functions of 3'-(L-arginyl)adenylyl group.


mastoparan-D

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


3'-(L-asparaginyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate function of 3'-(L-asparaginyl)adenylyl group; major species at 7.3 (according to Marvin v 6.2.0.).


3'-(L-aspartate)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate and carboxy functions as well as protonation of the amino function of 3'-(L-aspartyl)adenylyl group; major species at 7.3.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-cysteinyl)adenylyl group


mastoparan-M

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


mastoparan-V

A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes.


oxycodone

A semisynthetic opioid of formula C18H21NO4 that is derived from thebaine.  It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain.


3'-(L-glutamate)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate and carboxy functions as well as protonation of the amino function of 3'-(L-glutamyl)adenylyl group; major species at 7.3.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-glutaminyl)adenylyl group


3'-glycyladenylyl zwitterionic group

A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-glycyladenylyl group


A member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7.


L-glutamo(2-) group

An alpha-amino-acid residue anion obtained by deprotonation of the two carboxy functions of L-glutamo group. Major structure at pH 7.3.


An alpha-amino-acid residue anion obtained by deprotonation of C-terminal-gamma-L-glutamyl-L-lysine residue. Major structure at pH 7.3


3'-(L-histidyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate function of 3'-(L-histidyl)adenylyl group; major species at 7.3.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-isoleucyl)adenylyl group


3'-(L-lysyl)adenylyl(1+) group

An organic cationic group obtained by deprotonation of the phosphate function and protonation of the two amino functions of 3'-(L-arginyl)adenylyl group.


AROMOLINE

A macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-methionyl)adenylyl group


3'-(L-phenylalanyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate group of 3'-(L-phenylalanyl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-prolyl)adenylyl group


3'-(L-seryl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate group of 3'-(L-seryl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


3'-(L-tryptophyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate group of 3'-(L-tryptophyl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


3'-(L-tyrosyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate group of 3'-(L-tyrosyl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


tafamidis

A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis.


zofenopril

A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat.


OXYAYANIN A

A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively.


apremilast

A member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis.


An amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer).


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer; major species at pH 7.3.


ponatinib

A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABL(T315I).


GSK-3 inhibitor XIII

A member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups.


nemadipine-A

A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying.


pipamperone

A member of the class of  bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol.


oxyayanin B

A trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 6 and 3' and methoxy groups at positions 3, 7 and 4' respectively.


A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3.


An organic anionic group obtained by deprotonation of the phosphate OH groups and protonation of the amino function of 3'-(O-phospho-L-seryl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


ribonucleoside 2'-monophosphate(2-)

An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of any ribonucleoside 2'-monophosphate; major species at pH 7.3.


saturated fatty ester C34H68O2

A fatty acid ester which is fully saturated and which contains a total of 34 carbon atoms.


A hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


saturated fatty ester C36H72O2

A fatty acid ester which is fully saturated and which contains a total of 36 carbon atoms.


A zwitterionic group obtained by transfer of a proton from the phosphate to the amino group of 3'-(L-pyrrolysyl)adenylyl group


saturated fatty ester C38H76O2

A fatty acid ester which is fully saturated and which contains a total of 38 carbon atoms.


saturated fatty ester C40H80O2

A fatty acid ester which is fully saturated and which contains a total of 40 carbon atoms.


A 2-methyl-3-hydroxybutyrate that has (2S,3S)-configuration.


saturated fatty ester C42H84O2

A fatty acid ester which is fully saturated and which contains a total of 42 carbon atoms.


saturated fatty ester C43H86O2

A fatty acid ester which is fully saturated and which contains a total of 43 carbon atoms.


saturated fatty ester C44H88O2

A fatty acid ester which is fully saturated and which contains a total of 44 carbon atoms.


saturated fatty ester C46H92O2

A fatty acid ester which is fully saturated and which contains a total of 46 carbon atoms.


A glycohexaosylceramide having beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)- beta-D-Gal-(1->4)-beta-D-Glc as the glycohexaosyl component.


A 1-(1Z)-alkenyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as acetyl.


beta-aminoarteether

An artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre].


An anionic ganglioside anion that is the conjugate base of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer; major species at pH 7.3.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer; major species at pH 7.3.


An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer; major species at pH 7.3.


An organic anionic group obtained by deprotonation of the phosphate group of 3'-(L-selenocysteinyl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


pyrimidinecarboxylic acid

Any pyrimidine that bears one or more carboxylic acid substituents.


aflatoxin M1

A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group.


aflatoxin M1 8,9-epoxide

A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1.


Aflatoxin B1 endo-cysteinyl-conjugate

A metabolite of aflatoxin B1


name: Aflatoxin B1 endo-cysteinylglycine conjugate

description: A metabolite of aflatoxin B1


OXYCARBOXIN

An anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf.


name: Aflatoxin B1 endo-N-acetylcysteine conjugate

description: A metabolite of aflatoxin B1


Aflatoxin B1 endo glutathione conjugate

A metabolite of aflatoxin B1


aflatoxin Q1

A member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group.


Aflatoxin B1 exo-cysteinyl-conjugate

A metabolite of aflatoxin B1


name: Aflatoxin B1 exo-cysteinylglycine conjugate

description: A metabolite of aflatoxin B1


name: Aflatoxin B1 exo-N-acetylcysteine conjugate

description: A metabolite of aflatoxin B1


aflatoxin B1 endo-8,9-oxide

A member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1.


Aflatoxin B1 exo glutathione conjugate

A metabolite of aflatoxin B1


An organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


An organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively.


pederin

A polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent.


dolichyl diphosphate group(2-)

An organic anionic group obtained by deprotonation of the diphosphate function of dolichyl diphosphate group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


A 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position.


A C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde.


A C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde.


N-terminal alpha-amino-acid(1+) residue

An alpha-amino-acid cation residue obtained by protonation of the amino function of any N-terminal alpha-amino-acid residue; major species at pH 7.3.


N-acetylamino-acid residue

An amino-acid residue obtained by formal N-acetylation of any N-terminal alpha-amino-acid residue.


name: (gamma-L-glutamyl) N-terminal alpha-amino-acid zwitterionic residue

description: A zwitterionic group obtained by transfer of a proton from the carboxy to the amino group of any (gamma-L-glutamyl) N-terminal alpha-amino-acid residue; major species at pH 7.3.


An 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone.


A C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21


isoursodeoxycholate

A steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


ursodeoxycholate

A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An anionic ganglioside that is the conjugate base of fucosyl GM1 arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3.


alpha-amino acid zwitterion

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


A single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C.


A single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues.


An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3.


An organic anionic group obtained by deprotonation of the terminal carboxy group of C-terminal L-Cys-L-Leu-L-Val-L-Cys residue.


An organoheteryl group derived from L-Ala-L-Leu-L-valinamide-N-CH=CH-S.


A linear trisaccharide consisting of three L-glycero-alpha-D-manno-heptose residues joined sequentially by (1->7) and (1->3) linkages.


name: carbohydrates and carbohydrate derivatives

description: Any organooxygen compound that is a polyhydroxy-aldehyde or -ketone, or a compound derived from one. Carbohydrates contain only carbon, hydrogen and oxygen and usually have an empirical formula Cm(H2O)n; carbohydrate derivatives may contain other elements by substitution or condensation.


A linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence.


A linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence.


iron(III) oxide-hydroxide(1-)

The inorganic anion obtained by deprotonation of iron(III) oxide-hydroxide; major species at pH 7.3.


oxymetazoline

A member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion.


A naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


MONEPANTEL

A secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats.


A monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3.


A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3.


An acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 2-hydroxyglutaryl-CoA. Major structure at pH 7.3 (Marvin 6.2.0)


name: N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion monomer

description: Conjugated acid of chebi:78395 This is an attempt to handle the fact that the free amino group should be charged but not the amido groups


A retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group.


fatty alcohol 13:1

A fatty alcohol containing 13 carbons and 1 double bond.


fatty alcohol 14:1

A fatty alcohol containing 14 carbons and 1 double bond.


fatty alcohol 15:1

A fatty alcohol containing 15 carbons and 1 double bond.


fatty alcohol 16:1

A fatty alcohol containing 16 carbons and 1 double bond.


vitexin 2''-O-beta-L-rhamnoside(1-)

A flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


fatty alcohol 17:1

A fatty alcohol containing 17 carbons and 1 double bond.


fatty alcohol 24:1

A fatty alcohol containing 24 carbons and 1 double bond. Formula is C24H48O.


fatty alcohol 26:1

A fatty alcohol containing 26 carbons and 1 double bond.


oxymetholone

A 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects.


A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


fatty alcohol 28:1

A fatty alcohol containing 28 carbons and 1 double bond.


fatty alcohol 30:1

A fatty alcohol containing 30 carbons and 1 double bond.


fatty alcohol 20:2

A fatty alcohol containing 20 carbons and 2 double bonds.


fatty alcohol 22:2

A fatty alcohol containing 22 carbons and 2 double bonds.


fatty alcohol 18:3

A fatty alcohol containing 18 carbons and 3 double bonds. Formula is C18H32O.


A sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively.


A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively.


edelfosine

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


A sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively.


A sphingomyelin that is phytosphingosine-1-phosphocholine having an unspecified fatty acyl group attached to the nitrogen.


EDELFOSINE

A glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively.


(R)-EDELFOSINE

A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (R)-enantiomer of edelfosine.


An N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl.


A ceramide phosphoethanolamine zwitterion obtained by transfer of a proton from the phospho to the amino group of any N-acylsphinganine-1-phosphoethanolamine; major species at pH 7.3.


An N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl.


A ceramide phosphoethanolamine zwitterion obtained by transfer of a proton from the phospho to the amino group of any N-acylphytosphingosine-1-phosphoethanolamine; major species at pH 7.3.


(S)-edelfosine

A 1-octadecyl-2-methylglycero-3-phosphocholine that is the (S)-enantiomer of edelfosine.


A diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively.


borrelidin

A macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties.


A squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene.


A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3.


An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3.


royal jelly

A mixture secreted by the hypopharyngeal gland of young worker bees (Apis mellifera) and fed as it is secreted to the queen bee and to larvae that are being raised as potential queen bees; it is not stored. Water makes up about two thirds of fresh royal jelly, with the remainder consisting mostly of proteins and sugars, followed by lipids (mostly free fatty acids containing short (8 to 10 carbon atom) chains with uncommon structures) and water-soluble vitamins.


A 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent.


(E)-10-hydroxydec-2-enoic acid

An omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly.


aldehydo-ascarylose

An aldehyde that is the acyclic form of ascarylose.


An acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3.


CUMENE HYDROPEROXIDE

A peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group.


An organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups.


A quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group.


D-ribose 5-phosphate

A ribose monophosphate that is D-ribose substituted at position 5 by a phosphate group. It is an intermediate in the pentose phosphate pathway.


A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3.


D-fructose 1,6-bisphosphate

A ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It is an intermediate in the glycolysis metabolic pathway.


A member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.


A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3.


A 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine.


Delta(4)-dafachronic acid

A cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group.


D-fructofuranose 2,6-bisphosphate

A ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6.


A benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups.


hydrolysable tannin

A tannin that yields gallic or ellagic acids upon acid hydrolysis.


A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3.


(R)-bifonazole

A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the R-enantiomer of bifonazole.


(S)-bifonazole

A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the S-enantiomer of bifonazole.


cantharidic acid

A monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A.


cercosporamide

A member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii.


D-fructose 6-phosphate

A ketohexose monophosphate that is D-fructose having a phosphate substituent at position 6. It is an important intermediate in the carbohydrate metabolism.


dafachronic acids

Any of a family of steroid acids derived from sterols by oxidation with a cytochrome p450 that bind and activate the orphan nuclear receptor DAF-12 in the nematode Caenorhabditis elegans. Note that the singular term 'dafachronic acid' has been used as a synonym for the (non-natural) fully saturated (5alpha,25S)-3-oxocholestan-26-oic acid.


Delta(7)-dafachronic acid

A member of the class of dafachronic acids that is (5alpha)-3-oxocholest-7-ene in which the methyl group at position 26 has been oxidised to the correponding carboxylic acid. Found in Caenorhabditis elegans.


9-oxononanoic acid

A medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid.


(5alpha)-3-oxocholestan-26-oic acid

A cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group.


name: S. flexneri serotype 1a O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (65% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1a and shows the most common repeating unit.


A 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl.


name: S. flexneri serotype 1b O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit.


An octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3.


(8Z,11Z)-icosadienoic acid

An icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11.


An icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3.


Nonidet P-40

A poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8.


3-deoxy-D-threo-hex-2-ulosaric acid

A hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer).


heptacosanoic acid

A C27, very long straight-chain, saturated fatty acid.


name: S. flexneri serotype 2a O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue  and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit.


tetrahydropyrimidine

Any organonitrogen heterocyclic compound containing a pyrimidine ring that has been reduced by the formal addition of 2 mol eq. of hydrogen.


name: S. flexneri serotype 5a O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit.


Any tetrahydropyrimidine in which the double bond is between positions 1 and 2.


name: S. flexneri serotype Y O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit.


A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group.


A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3.


name: S. flexneri serotype 6 O-polysaccharide (O factor 9-positive)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->] tetrasaccharide repeat modified by the addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 30% to O-4). The structure provided is representative of that in Shigella flexneri serotype 6 and shows the most common repeating unit.


oxytocin

A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour.


RHODAMINE I

An organic cation resulting from the conversion of the carboxylate group of  tetramethylrhodamine to the corresponding ethyl ester.


3'-(D-tyrosyl)adenylyl(1-) group

An organic anionic group obtained by deprotonation of the phosphate group of 3'-(D-tyrosyl)adenylyl group. It is the major structure at pH 7.3 (according to Marvin v 6.2.0.).


name: S. flexneri serotype 1a O-polysaccharide (O factor 9-negative)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue.


name: S. flexneri serotype 2a O-polysaccharide (O factor 9-negative)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue.


An aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans.


name: S. flexneri serotype 5a O-polysaccharide (O factor 9-negative)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue.


name: S. flexneri serotype Y O-polysaccharide (O factor 9-negative)

description: A polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat.


A 9-HODE in which the 9-hydroxy group has R-stereochemistry.


A 9-HPETE in which the 9-hydroxy group has R stereochemistry.


A HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer).


A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3.


D-fructose 1-phosphate

The D-enantiomer of fructose 1-phosphate.


fructose 1-phosphate

A ketohexose monophosphate consisting of fructose having a phosphate group located at the 1-position


A 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes.


emodepside

A cyclooctadepsipeptide consisting of  D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats.


OXIDOPAMINE

A benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease).


prunetin 4'-O-glucoside

A glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin.


An (omega-1)-hydroxy fatty acid ascaroside consisting of  ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid.


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid.  It is a metabolite of the nematode Caenorhabditis elegans.


CYSTAMINE

An organic disulfide obtgained by oxidative dimerisation of cysteamine.


DIHYDROFERULIC ACID PROPYL ESTER

A carboxylic ester that is the propyl ester of dihydroferulic acid.


DIMETHYLSPINGOSINE

A sphingoid that is sphingosine in which the two amino hydrogens are replaced by methyl groups.


An N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18).


A lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3.


A 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3.


A pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex.


An organic cation obtained by protonation of the tertiary amino group of nelfinavir.


A 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3.


PLAKORTIDE F (FREE ACID)

A marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus.


ethylene glycol monododecyl ether

A hydroxyether that is ethylene glycol substituted on one of the oxygens by a dodecyl group.


ascarylopyranose

A lactol that is the pyranose form of ascarylose.


alpha-ascarylopyranose

An ascarylopyranose that has alpha configuration at the anomeric centre.


beta-ascarylopyranose

An ascarylopyranose that has beta configuration at the anomeric centre.


6-hydroxyheptanoic acid

An (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group.


(6R)-6-hydroxyheptanoic acid

A 6-hydroxyheptanoic acid that has R configuration at the chiral centre.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group must carry a 3-oxo substituent.


polyoxorim

A member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (11Z)-hexadecenoyl.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as (13Z)-3-oxooctadecenoyl.


PYRACLOSTROBIN

A carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres.


(6S)-6-hydroxyheptanoic acid

A 6-hydroxyheptanoic acid that has S configuration at the chiral centre.


PYRROLIDINE DITHIOCARBAMATE

A member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as oleoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue arising from deprotonation of the phosphate group of any O-[S-(2E)-enoylpantetheine-4'-phosphoryl]-L-serine residue; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group can be any 2,3-saturated acyl group.


DAUMONE

An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus.


dithiocarbamic acids

Any organic acid in which both oxygens of a carbamic acid have been replaced by sulfur.


A 1-(alk-1-enyl)-sn-glycero-3-phospho-L-serine(1-) in which the alkenyl substituent has Z-geochemistry.


1-alkylglycero-3-phospho-L-serine(1-) obtained by deprotonation of any 1-alkyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3.


1-alkyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of any 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3.


1-alkylglycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of any 1-alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-); major species at pH 7.3.


1-alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of any 1-(1Z-alkenyl)-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3.


pentadecanoate

A straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3.


nonadecanoate

A nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3.


henicosanoate

A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3Z)-decenoyl.


hydroxy fatty acid ascaroside

A glycoside resulting from the reaction of the alcoholic hydroxy group of a hydroxy fatty acid with alpha-ascarylopyranose or its derivatives. They function as semiochemicals in the nematode Caenorhabditis elegans.


oxathiolane

Any five-membered oxacycle that also contains a sulfur atom.


diarylheptanoid

A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of Alpinia, Zingiber, Curcuma and Alnus species.


A long-chain fatty alcohol that is stearyl alcohol which has been dehydrogenated to introduce a cis double bond between positions 13 and 14.


An icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


N(6)-octanoyl-L-lysine residue

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


A phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


A saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3.


A hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction.


A phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


A phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


An alpha-amino-acid residue derived from N(6)-(S(8)-acetyldihydrolipoyl)-L-lysine.


A ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group.


A 5-hydroxyhexan-2-one that has R configuration.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxopentanoyl.


(2E,8R)-8-hydroxynon-2-enoic acid

An (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8 pro-R position is replaced by a hydroxy group.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxo-4-methylpentanoyl.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxo-5-methylhexanoyl.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxo-4-methylhexanoyl.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxoheptanoyl.


avutometinib

A member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as 3-oxononanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue obtained by deprotonation of the phosphate OH group of any O-[S-(3R)-3-hydroxyacylpantetheine-4'-phosphoryl]serine residue; major species at pH 7.3.


A hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the  ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction.


An omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant.


(2E,6R)-6-hydroxyhept-2-enoic acid

A hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group.


An icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting.


An 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3.


A 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus.


(8R)-8-hydroxynonanoic acid

An (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group.


olefinic compound

Any organic molecular entity that contains at least one C=C bond.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus.


(5R)-5-hydroxyhexanoic acid

An (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group.


A member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation.


An organic anionic group obtained by deprotonation of the phosphate group of 3'-(N-formyl-L-methionyl)adenylyl group. It is the major structure at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)-L-serine(1-) residue in which the S-acyl group is specified as methoxycarbonylacetyl.


An anionic amino-acid residue obtained by deprotonation of the phosphate and carboxy groups of O-(S-pimeloylpantetheine-4'-phosphoryl)serine(2-) residue; major species at pH 7.3.


A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine; major species at pH 7.3.


monosaccharide residue

The divalent organic group that is one constituent monosaccharide unit of an oligo- or poly-saccharide, formed by loss the anomeric hydroxy group and of H from one of the remaining hydroxy groups.


[2)-alpha-L-Rhap3/4Ac-(1->] residue

A monosaccharide residue obtained formally by removal of the anomeric hydroxy group and the hydrogen attached to the 2-oxygen of L-rhamnopyranose in which either the 3- or 4-hydroxy group is acetylated.  The structure provided is representative of that found as the 3/4-O-acetylated Rha(III) epitope in Shigella flexneri strain 51251 and shows the acetylation at O-3, the more common site.


(2E,7R)-7-hydroxyoct-2-enoic acid

An (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of  the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


(2E,9R)-9-hydroxydec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group.


A member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4.


penicilloyl polylysine

A polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group.


A member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group.


A ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment.


A 2-methylpyrrolidine that has (R)-configuration.


A hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position.


A hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position.


A hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position.


tetracosapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 24-carbon straight chain.


hexacosapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 26-carbon straight chain.


hexacosatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 26-carbon straight chain.


hexacosenoic acid

A  monounsaturated fatty acid whose structure contains one double bond at any position of a 26-carbon straight chain.


hexacosahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 26-carbon straight chain.


tetracosatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 24-carbon straight chain.


octacosatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 28-carbon straight chain.


octacosapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 28-carbon straight chain.


An anionic phospholipid that is glycero-3-phosphoinositol(1-) bearing a single alkyl substituent at an unspecified position.


A 1-alkylglycero-3-phosphoinositol(1-) in which the 1-alkyl substituent can be any alk-1-enyl group


The conjugate base of a 1-alkylglycero-3-phosphoinositol compound. The alkyl group may be attached to the sn-1 or sn-3 position.


An anionic phospholipid obtained by deprotonation of the phosphate OH group of any alkyl,acylglycerophosphoinositol. Major species at pH 7.3.


A 1-alkyl-2-acylglycero-3-phosphoinositol(1-) in which the 1-alkyl substituent can be any alk-1-enyl group


The conjugate base of a 1-alkyl-2-acylglycero-3-phosphoinositol; major species at pH 7.3.


A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.


A benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group.


An anionic phospholipid that is glycero-3-phosphoserine(1-) bearing a single alkyl substituent at an unspecified position (sn-1, sn-2, or sn-3).


A monoalkylglycerophosphoserine(1-) in which an unspecified alkyl group is located at position sn-1 or sn-3.


A 1-alkylglycero-3-phosphoserine(1-) in which the alkyl substituent can be any alk-1-enyl group.


A 1-alkyl-2-acylglycero-3-phosphoserine(1-) in which the alkyl substituent can be any alk-1-enyl group.


A linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans.


TERPINEOL

A terpineol that is 1-menthene carrying a hydroxy substituent at position 4.


A branched hexasaccharide comprising six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5) (with alpha-configuration at the reducing end), with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. Branched hexasaccharide from the cell wall of Mycobacterium tuberculosis.


A member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group.


TIRAPAZAMINE

A member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an amino substituent at position 3 and two oxido substituents at positions 1 and 4.


A glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre.


A glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre.


A trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid.


fatty acid anion 19:0

A fatty acid anion containing 19 carbons and 0 double bonds. Major species at pH 7.3.


fatty acid anion 21:0

A saturated fatty acid anion containing 21 carbons (R(1) = C20H41). It is the major species at pH 7.3.


docosadienoate

A fatty acid anion with 22 carbons and 2 double bonds. Major species at pH 7.3.


docosatrienoate

A polyunsaturated fatty acid anion containing 22 carbons and 3 double bonds. Major species at pH 7.3.


tetradecenoate

A fatty acid anion containing 14 carbons and 1 double bond. Major species at pH 7.3.


A copolymer of beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranoside and copovidone and comprised of 2-({3,4-dioxo-2-[(2-{[3-(vinyloxy)propyl]sulfanyl}ethyl)amino]cyclobut-1-en-1-yl}amino)ethyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranoside, vinyl alcohol and N-vinyl-2-pyrrolidone units.


trypan blue(4-)

An organosulfonate oxoanion that is the tetraanionic form of trypan blue.


An alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3.


A cholestanoid that is 5alpha-cholesta-8,14-dien-3beta-ol bearing two additional methyl substituents at position 4.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


octacosahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 28-carbon straight chain.


A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3.


A hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position.


A hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position.


A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3.


triacontapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 30-carbon straight chain.


copovidone

A polymer composed of copovidone macromolecules.


A copolymer of beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranoside and copovidone and comprised of N-(2-{[beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl]oxy}ethyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units.


triacontatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 30-carbon straight chain.


triacontahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 30-carbon straight chain.


dotriacontatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 32-carbon straight chain.


dotriacontahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 32-carbon straight chain.


dotriacontapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 32-carbon straight chain.


tetratriacontatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 34-carbon straight chain.


functionalised copovidone group

Any group formed by functionalisation of the the copolymer copovidone.


The functionalised copovidone group in which copovidone is linked to a 2-({3,4-dioxo-2-[(2-{[3-(vinyloxy)propyl]sulfanyl}ethyl)amino]cyclobut-1-en-1-yl}amino)ethyl group.


The functionalised copovidone group in which copovidone is linked to an N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide group.


N-hexadecanoylphosphatidylethanolamine

An N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl (hexadecanoyl).


A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-5'-phosphate); major species at pH 7.3.


An anion of 1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol) arising from deprotonation of the free phosphate OH group; major species at pH 7.3.


tetratriacontapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 34-carbon straight chain.


tetratriacontahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 34-carbon straight chain.


A 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3.


hexatriacontatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 36-carbon straight chain.


hexatriacontapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 36-carbon straight chain.


hexatriacontahexaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any six positions of a 36-carbon straight chain.


octatriacontatetraenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any four positions of a 38-carbon straight chain.


octatriacontapentaenoic acid

A polyunsaturated fatty acid whose structure contains double bonds at any five positions of a 38-carbon straight chain.


An N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl.


The 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2).


The 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3.


An ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone.


The 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end the N-acetylglucosamine residue five residues from the reducing end acetylated on O-3 and O-6 respectively.


The 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the N-acetylglucosamine residue five residues from the reducing end acetylated on O-6.


L-2-amino-3-oxobutanoic acid zwitterion

An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


(7R)-7-hydroxyoctanoic acid

An (omega-1)-hydroxy fatty acid that is octanoic acid in which the 7-pro-R hydrogen has been replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


(9R)-9-hydroxydecanoic acid

An (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


(2E,10R)-10-hydroxyundec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is trans-undec-2-enoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group.


(omega-1)-hydroxy fatty acid

A hydroxy fatty acid that is a straight-chain fatty acid in which one of the hydrogens attached to the carbon adjacent to the terminal methyl group (i.e. at the (omega-1) position) is replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


(10R)-10-hydroxyundecanoic acid

An (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


hexadecanoate

A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans.


(2E,11R)-11-hydroxydodec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is trans-2-dodecenoic acid in which the 11-pro-R hydrogen is replaced by a hydroxy group.


(11R)-11-hydroxylauric acid

An 11-hydroxylauric acid that has R configuration.


(2E,12R)-12-hydroxytridec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group.


(12R)-12-hydroxytridecanoic acid

An (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group.


A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3.


An (omega-1)-hydroxy fatty acid that is trans-2-tetradecenoic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxypentanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxy-4-methylpentanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxy-4-methylhexanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxy-5-methylhexanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxyheptanoyl.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (3R)-hydroxynonanoyl.


(13R)-13-hydroxymyristic acid

An (omega-1)-hydroxy fatty acid that is myristic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group.


A monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An (omega-1)-hydroxy fatty acid that is trans-2-pentadecenoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group.


trans-2-pentadecenoic acid

A pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration.


An anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.


A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate); major species at pH 7.3.


A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3.


(14R)-14-hydroxypentadecanoic acid

An (omega-1)-hydroxy fatty acid that is pentadecanoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group.


(2E,15R)-15-hydroxyhexadec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group.


(15R)-15-hydroxypalmitic acid

An (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group.


An (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group.


(2E)-2-heptadecenoic acid

A heptadecenoic acid in which the olefinic double bond is at the 2-3 position.


(16R)-16-hydroxymargaric acid

An (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group.


(2E,17R)-17-hydroxyoctadec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is (2E)-octadec-2-enoic acid in which the 17-pro-R hydrogen is replaced by a hydroxy group.


(R)-17-hydroxyoctadecanoic acid

An (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group.


diphthine methyl ester residue

An amino-acid residue derived from diphthine methyl ester.


(2E,18R)-18-hydroxynonadec-2-enoic acid

An (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group.


tricosanoate

A very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


The conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (9Z)-tetradecenoyl.


prostaglandin D1(1-)

A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3.


(18R)-18-hydroxynonadecanoic acid

An (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group.


An O-(S-3-oxoacylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (11Z)-3-oxohexadecenoyl.


(2E,19R)-19-hydroxyicos-2-enoic acid

An (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group.


trans-2-icosenoic acid

An icosenoic acid in which the double bond is at the 2-3 position and has E configuration.


(19R)-19-hydroxyicosanoic acid

An (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group.


(2E,20R)-20-hydroxyhenicos-2-enoic acid

An (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group.


(20R)-20-hydroxyhenicosanoic acid

A 20-hydroxyhenicosanoic acid that has R configuration.


An (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus.


(4R)-4-hydroxypentanoic acid

An (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group.


A monocarboxylic acid in which the carbon of the carboxy group is directly attached to a C=C or C#C bond.


A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3.


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans.


An ascaroside of a hydroxy fatty acid in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted into the corresponding 1H-indole-3-carboxylate ester.


1H-indole-3-carboxylate ester

An indolyl carboxylate ester resulting from the formal condensation of 1H-indole-3-carboxylic acid with the hydroxy group of any alcohol or phenol.


molybdenum cofactor(3-)

An organic anionic group derived from molybdenum cofactor(3-).  It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


L-topaquinone(1-) residue

An organic anionic group obtained by deprotonation of the hydroxy group of L-topaquinone residue. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans.


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans.


A thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group.


dihydromonacolin L carboxylate

A hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


name: O-[S-(dihydromonacolin L carboxy)pantetheine-4'-phosphoryl]-L-serine(1-) residue

description: An O-(S-3-oxoacylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as dihydromonacolin L carboxy.


florbetaben

A member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease.


monacolin J

A polyketide that is monacolin L bearing an additional hydroxy substituent at position 8.


monacolin J carboxylate

A hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An O-(S-acylpantetheine-4'-phosphoryl)serine(1-) residue in which the S-acyl group is specified as (R)-2-hydroxybutanoyl.


mevinolinate

A hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


Anoro Ellipta

A mixture composed of umeclidinium bromide and vilanterol (trade name Breo Anoro) that is used for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.


umeclidinium bromide

A quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.


umeclidinium

A quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively.


tasimelteon

A member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder.


monacolin L carboxylate

A hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


compound 31 [PMID: 24809814]

A member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively.


D-mannopyranuronic acid

The pyranose form of D-mannonic acid.


L-glucuronic acid

The L-enantiomer of glucuronic acid.


L-glucopyranuronic acid

The pyranose form of L-glucuronic acid.


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans.


A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from  (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans.


diisobutyl phthalate

A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol.


D-arabinofuranose

The furanose form of D-arabinose.


beta-D-arabinofuranose

A D-arabinofuranose with a beta-configuration at the anomeric position.


plasticiser

Any compound that is used as an additive to increase the plasticity or fluidity of a substance, particularly but not exclusively to synthetic polymers.


hercynylcysteine sulfoxide

A L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria.