2-methoxyacetaminophen sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


An amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose.


etiocholanolone 3-glucuronide

A steroid glucosiduronic acid having etiocholanolone as the steroid component.


etiocholanolone 3-glucuronide(1-)

A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide.


Any glycoside derived from beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine


Any glycoside derived from beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine


ferulic acid 4-sulfate

A member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group.


Any glycoside derived from alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine


Any glycoside derived from alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine


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


ferulic acid 4-sulfate anion

An organic anion obtained by deprotonation of at least one of the acidic functions of ferulic acid 4-sulfate.


3-methylglutaconate anion

A dicarboxylic anion obtained by deprotonation of at least one of the carboxy groups of 3-methylglutaconic acid.


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


A lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl.


A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid.


A steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17.


(E)-3-methylglutaconate anion

A  3-methylglutaconate anion obtained by deprotonation of at least one of the carboxyl groups of (E)-3-methylglutaconic acid.


A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid


N-acetyl-L-alaninate

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


An indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine.


A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-icosapentaenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


succinyladenosine anion

A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of succinyladenosine


dopamine 3-O-sulfate zwitterion

A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3.


N-acylphytosphingosine 1-phosphate(2-)

A ceramide 1-phosphate(2-) obtained by deprotonation of both phosphate OH groups of any N-acylphytosphingosine 1-phosphate.


oxodocosahexaenoate

An oxo fatty acid anion obtained by deproitonation of any oxo-DoHE; major species at pH 7.3.


An indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine.


A branched glycooctaosylceramide having alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycooctaosyl portion.


dopamine 4-O-sulfate zwitterion

A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3.


tyramine sulfate

An aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group.


tyramine sulfate zwitterion

A zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3.


methyl-4-hydroxybenzoate O-sulfate

A benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group.


methyl-4-hydroxybenzoate O-sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


N-formyl-L-phenylalanine

An N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group.


A branched glycononaosylceramide having beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycononaosyl portion.


N-formyl-L-phenylalaninate

An N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine.


A member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group.


L-lysine

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


hydroxyicosatrienoate

A hydroxy polyunsaturated fatty acid anion consisting of icosatrieonate anion carrying one or more hydroxy substituents.


epoxyicosapentaenoate

A polyunsaturated fatty acid anion that is icosapentaenoate containing an epoxide ring as part of its structure.


A member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil.


A hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


4-vinylguaiacol sulfate

An aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups.


S-methylcysteine zwitterion

An S-alkyl-L-cysteine zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3.


4-vinylguaiacol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


A branched glycononaosylceramide having beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose as the glycononaosyl portion.


2-methoxyresorcinol sulfate

An aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively.


N-acetyl-L-threoninate

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


2-methoxyresorcinol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


beta-D-Gal-(1->4)-[alpha-L-Fuc-(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-(1<->1')-Cer in which the sphingoid base is (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl.


An organic cation resulting from the protonation of the amino group of thiocyclam.


A 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol in which the octanoyl group is located at position 1.


oxooctadecadienoate

An  polyunsaturated fatty acid anion that is any octadecadienoate that contains one or more oxo substituents.


hydroperoxyoctadecenoate

An octadecanoid anion that is octadecenoate containing a hydroperoxy substituent attached to its carbon chain.


hydroperoxyoctadecatrienoate

An octadecanoid anion that is octadecatrienoate containing a hydroperoxy substituent attached to its carbon chain.


3-hydroxypyridine sulfate

A member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group.


3-hydroxypyridine sulfate(1-)

An organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


An indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine.


2-acetamidophenol sulfate

An aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group.


2-acetamidophenol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


D-glucosyl salicylate

A benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose.


umbelliferone sulfate

A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group.


umbelliferone sulfate(1-)

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


6-hydroxyindole sulfate

A member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group.


6-hydroxyindole sulfate(1-)

An organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


eugenol sulfate

A phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group.


eugenol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


An L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.


An L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3.


An alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine.


N-acyl-gamma-aminobutyrate

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


p-tolyl beta-D-glucuronide(1-)

A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl beta-D-glucuronide.


A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


daidzein monosulfate(1-)

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any daidzein monosulfate.


daidzein monosulfate

An aryl sulfate obtained by sulfation of one of the phenolic hydroxy groups of daidzein.


N-hexanoylglycinate

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


vanillyl alcohol monosulfate(1-)

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any vanillyl alcohol monosulfate.


vanillyl alcohol monosulfate

An aryl sulfate obtained by sulfation of either the phenolic or benzylic hydroxy group of vanillyl alcohol.


timonacic

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


epoxyoctadecanoate

A long-chain fatty acid anion that is the conjugate base of an epoxystearic acid (a fatty acid containing 18 carbons and 0 double bonds); obtained by deprotonation of the carboxy group; major species at pH 7.3.


epoxyoctadecenoate

A monounsaturated fatty acid anion obtained by formal epoxidation of one of the double bonds of any octadecadienoate.


1,2,3-benzenetriol monosulfate(1-)

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any 1,2,3-benzenetriol monosulfate.


1,2,3-benzenetriol monosulfate

An aryl sulfate obtained by sulfation of one of the phenolic hydroxy groups of 1,2,3-benzenetriol.


3-methoxycatechol monosulfate(1-)

A phenyl sulfate oxoanion obtained by deprotonation of the sulfo group of any 3-methoxycatechol monosulfate.


3-methoxycatechol monosulfate

An aryl sulfate obtained by sulfation of one of the phenolic hydroxy groups of 3-methoxycatechol.


N-acetyl-L-tyrosinate

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


N-acetylkynurenine

A member of the class of acetamides obtained by acetylation of one of the amino groups of kynurenine.


5'-GUAUGCAUAGGC-3' RNA fragment

An RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C.


isoeugenol sulfate

A phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group.


isoeugenol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


A 1-monoglyceride in which the acyl group is specified as (9Z)-hexadecenoyl.


leukotriene C3(2-)

A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3.


An organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.).


A phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively.


A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively.


A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre.


carbon black nanoparticle

Any form of carbon black which has a particle size of less than 100 nm in each dimension.


methanesulfinate

An organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid.


leukotriene D3(1-)

A leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3.


N-cinnamoylglycinate

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


A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl).


m-hydroxyhippurate

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


1-methylhistidine zwitterion

An alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3.


3-methylhistidine zwitterion

An alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3.


N-isobutyrylglycinate

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


N-isovalerylglycinate

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


A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre.


p-hydroxyhippurate

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


A 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


Val-Gly zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly.


A phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively.


leukotriene F4(2-)

A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3.


triarathene

A member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union.


A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre.


valanimycin

An azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group.


A peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3.


A phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively.


A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively.


A peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3.


mesoporphyrin IX

A member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin.


A member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24.


undecanedioic acid anion

A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of undecanedioic acid.


sphingomyelin 35:1

A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 35 with 1 double bond.


His-Ala zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3.


A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group has 20 carbons and 3 double bonds.


D-lyxosylamine

A hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group


A phosphatidylcholine 38:3 in which the acyl groups at positions 1 and 2 are specified as stearoyl (octadecanoyl) and icosatrienoyl respectively.


METHYL LINOLENATE

A fatty acid methyl ester derived from alpha-linolenic acid.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.


oleonitrile

A fatty nitrile obtained by formal condensation of oleic acid with ammonia.


stearonitrile

A fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia.


A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively.


Ile-Gly zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3.


A peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3.


TRIARIMOL

A member of the class of pyrimidines that is methanol in which the hydrogens of the methyl group have been replaced by pyrimidin-5-yl, phenyl, and 2,4-dichlorophenyl groups, respectively.


(R)-triarimol

A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has R configuration.


(S)-triarimol

A (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol that has S configuration.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively.


S-allylcysteine zwitterion

An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3.


A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively.


florpyrauxifen

A pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl.


florpyrauxifen-benzyl

A benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences.


hydroperoxy(epoxy)icosatrienoate

A hydroperoxyicosatrienoate having a hydroperoxy substituent on its carbon chain and an epoxidation across one of the double bonds of arachidonate.


hydroperoxy(hydroxy)icosapentaenoate

An icosanoid anion that is any icosapentaenoate bearing hydroxy and hydroperoxy substituents. An oxidation product of icosapentaenoic acid metabolism.


hydroxydocosapentaenoate

A docosanoid anion that is any docosapentaenoate carrying a hydroxy substituent on its carbon chain.


A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively.


A phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively.


A lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1.


Leu-Gly zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3.


Pro-Ala zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3.


2-aminooctanoic acid zwitterion

An alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.


hyocholate

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


A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alk-1-enyl group is specified as (1Z)-octadecenyl.


thymol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.


A monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


glycitein 4'-O-glucuronide

A glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein.


3-O-methyldopa zwitterion

An aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively.


p-cresol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively.


An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


An organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3.


A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively.


4-vinylphenol sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


hexadecanoylcholine

An acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline.


glycodeoxycholic acid 3-sulfate

A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.


A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats.


glycodeoxycholic acid monosulfate anion

An organic anion obtained by deprotonation of at least one of the acidic functions of any glycodeoxycholic acid monosulfate.


4-ethylphenyl sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


glycocholic acid glucuronide anion

A steroid acid anion obtained by deprotonation of at least one of the carboxy groups of any glycocholic acid glucuronide.


A 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime.


name: glycochenodeoxycholic acid glucuronide anion

description: A steroid acid anion obtained by deprotonation of at least one of the carboxy groups of any glycochenodeoxycholic acid glucuronide.


glycosyl-N-hexadecanoylsphinganine

Any glycosylceramide in which the acyl group specified is hexadecanoyl (palmitoyl).


A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group.


4-(acetylamino)-3-hydroxyphenyl sulfate

A phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3.


5-bromotryptophan zwitterion

An alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3.


catechol beta-D-glucuronide

A glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group.


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


catechol beta-D-glucuronide(1-)

A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3.


oleoylcholine

An acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline.


arachidonoylcholine

An acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline.


21-hydroxypregnenolone disulfate

A steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups.


desmethylanhydrotetracycline zwitterion

A zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


21-hydroxypregnenolone disulfate anion

A steroid sulfate oxoanion obtained by deprotonation of at least one of the sulfo groups of 21-hydroxypregnenolone disulfate.


21-hydroxypregnenolone disulfate(2-)

A  21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate.


An organic anion obtained by deprotonation of at least one of the acidic functions of 3-(3-sulfooxyphenyl)propanoic acid.


A 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid.


3-methylcatechol monosulfate anion

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any 3-methylcatechol monosulfate.


4-methylcatechol monosulfate anion

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any 4-methylcatechol monosulfate.


ethyl 4-hydroxybenzoate sulfate

A benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group.


ethyl 4-hydroxybenzoate sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


propyl 4-hydroxybenzoate sulfate

A benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group.


propyl 4-hydroxybenzoate sulfate(1-)

A phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3.


3-methoxytyramine sulfate

An aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group.


3-methoxytyramine sulfate zwitterion

A zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3.


A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-icosatrienoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of any 5alpha-androstane-3beta,17beta-diol monosulfate.


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of any 5alpha-pregnane-3beta,20beta-diol monosulfate.


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of any 5alpha-pregnane-3beta,20alpha-diol monosulfate.


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of any 4-androstene-3beta,17beta-diol monosulfate


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of any 4-androstene-3alpha,17alpha-diol monosulfate


N-acetyl-L-valinate

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


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of L-gamma-Glu-L-Thr. Major species at pH 7.3.


viscumneoside

Any flavonoid that is a flavanone glycoside or a glycosyloxyflavone found in Viscum coloratum whose structure is based on homoeriodictyol, rhamnacine, or related compounds.


hydroxyoctanoate

A hydroxy fatty acid anion that is octanoate (caprylate) substituted by a hydroxy group at any position.


name: glycochenodeoxycholic acid sulfate anion

description: An organic anion obtained by deprotonation of at least one of the acidic functions of glycochenodeoxycholic acid sulfate.


RHAMNAZIN

A dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3.


A naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol.


A peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3.


1-methylurate anion

An organic anion obtained by removal of at least one proton from 1-methyluric acid.


1,3-dimethylurate anion

An organic anion obtained by removal of at least one proton from 1,3-dimethyluric acid.


1,7-dimethylurate anion

An organic anion obtained by removal of at least one proton from 1,7-dimethyluric acid.


3,7-dimethylurate anion

An organic anion obtained by removal of at least one proton from 3,7-dimethyluric acid.


epiandrosterone sulfate(1-)

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


A monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z,12Z)-heptadecadienoyl.


A lysophosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate group to the amino group of 1-linoleoyl-sn-glycero-3-phosphoethanolamine. Major species at pH 7.3.


Pro-Hyp zwitterion

A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3.


A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl.


N-acetyl-L-isoleucinate

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


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


An organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine.


A hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid.


pyroglutamylglutaminate

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


caffeic acid 3-sulfate(2-)

A phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3.


A trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde.


A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17alpha-hydroxypregnenolone 3-sulfate.


N-methylproline zwitterion

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


homovanillate

A  hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid.


cholesteryl nonadecanoate

A cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol.


N-acetyltryptophanate

A monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan.


L-gamma-Glu-L-Thr

A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine.


citrate anion

A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of citric acid.


drilodefensin 1

An arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively.


A phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast.


dihydroferulate

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


An L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3.


nigragillin

An enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine.


nigerazine B

An enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine.


nigerazine A

An enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine.


aurasperone B

A dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species.


fonsecinone C

A dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger.


FONSECINONE A

A dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger.


A heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8.


A member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively.


(R)-mefenpyr

A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has R configuration.


(S)-mefenpyr

A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has S configuration.


mefenpyr

A racemate comprising equimolar amounts of (R)- and (S)-mefenpyr. It is used (particularly as the corresponding diethyl ester, known as mefenpyr-diethyl) as a herbicide safener for use with fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium & pyrasulfotole.


(R)-PGA2-S-glutathione conjugate(2-)

A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3.


(S)-PGA2-S-glutathione conjugate(2-)

A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3.


(R)-PGJ2-S-glutathione conjugate(2-)

A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3.


(S)-PGJ2-S-glutathione conjugate(2-)

A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3.


pimelate

A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of pimelic acid.


An organyl group formed formally by loss of a proton from the amino group of the norleucine residue in the pentapeptide L-norleucyl-L-glutaminyl-L-alanyl-L-alpha-glutamyl-L-alaninamide to which is attached between C-6 and C-3 of the norleucine and alaninamide residues respectively a 1H-1,2,3-triazole-1,4-diyl bridge (N-1 to norleucine and N-3 to alaninamide).


An alpha-amino-acid cation obtained by protonation of any dimethylarginine.


A sialopentaosylceramide having beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc as the sialopentaosyl component.


An androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group.


pyranonigrin A

A member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger.


An amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose.


pyranonigrin J

A member of the class of pyrrolidin-2-ones with formula  C17H23NO4, originally isolated from Aspergillus niger.


pyranonigrin I

A member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger.


pyranonigrin H

A member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger.


mefenpyr-diethyl

A racemate comprising equimolar amounts of (R)- and (S)-mefenpyr-diethyl. A herbicide safener for use with fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium & pyrasulfotole.


pyranonigrin E

A member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger.


pyranonigrin G

A member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger.


pyranonigrin K

A member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger.


linolenate

A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid.


A 2-hydroxy fatty anion obtained by deprotonation of the carboxy group of any 2-hydroxybutyric acid.


erythronate

A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of any erythronic acid; major species at pH 7.3.


prostaglandin G1

A member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position.


all-trans-3,4-didehydroretinoic acid

A retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid


A hydroperoxydocosahexaenoate that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.


A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.


A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.


A steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3


A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence.


RUBROFUSARIN B

A benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether.


A member of the class of tetracyclines with formula C21H18O9, originally isolated from Aspergillus niger.


A member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme.


asperrubrol

A methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger.


anisindione

A cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position.


An icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


asperenone

An enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger.


flavasperone

A naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger.


aurasperone C

A dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger


An alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl.


doxorubicinol

A member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties.


A member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer.


A HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline.


An aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness.


fonsecin B

A naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus.


tensyuic acid A

A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342.


tensyuic acid B

A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342.


tensyuic acid F

A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342.


tensyuic acid C

A tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis.


tensyuic acid D

A tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342.


tensyuic acid E

A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342.


fumonisin B4

A fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent.


benznidazole

A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease.


lyciumoside II

A diterpene glycoside that is 20-hydroxygeranyllinalool substituted carrying beta-D-glucosyl and beta-D-glucosyl-(1->2)-beta-D-glucosyl residues at position O-3 and O-20 respectively.


yanuthone F

A class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group.


yanuthone H

A class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group.


yanuthone I

A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer).


yanuthone J

A class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol.


yanuthone G

A class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside.


yanuthone E

A class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid.


yanuthone D

A class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity.


METHYLHYDROQUINONE

A member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group.


7-deacetoxyyanuthone A

A class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer).


22-deacetylyanuthone A

A class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group.


A octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


aspernigrin A

A member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger.


aspernigrin B

A pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties.


Major microspecies at pH 7.3


A HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


azanigerone A

An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid.


azanigerone B

An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione.


azanigerone C

An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione.


azanigerone D

An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid.


azanigerone E

An azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7.


azanigerone F

An azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7.


A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined).


afidopyropen

An organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts.


polyunsaturated hydroxylipid

Any hydroxylipid that contains at least two units of unsaturation.


desferricoprogen B

A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group.


desferricoprogen B(3-)

A hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B.


A uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group.


uracil octosyl acid 5'-phosphate

An N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria.


An organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3.


mevalonyl-CoA

An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid.


alpha-bradyrhizose

A heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7.


anhydromevalonyl-CoA

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


An L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine.


An oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer).


tensyuic acid

Compounds whose skeleton is based on 3-alkyl-2-methylidenebutanedioic acid (3-alkylitaconic acid) derivatives originally isolated from the culture broth of Aspergillus niger FKI-2342.


pyranopyrrole

An organic heterobicyclic compound whose skeleton consists of a pyran ring which is ortho-fused to a pyrrole ring.


prostaglandin F1alpha alcohol

A member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol.


S-acetylglutathione

An S-acylglutathione in which the S-acyl group is specified as acetyl.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3.


A glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3.


A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3.


A member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group.


A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2.


A glycosyl group consisting of an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl unit linked glycosidically to O-8 of a third N-acetyl-alpha-neuraminyl residue.


tabtoxinine-delta-lactam

A delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6.


eucommiol

An alicyclic compound that is cyclopent-3-en-1-ol carrying additional hydroxymethyl substituents at positions 3 and 4 as well as a 2-hydroxyethyl substituent at position 2 (the 1R,2R-diastereomer).


NAD

Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified. It is used in metabolic pathways like glycolysis and citric acid cycle.


sedanonic acid lactone

A member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3.


An organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3.


A divalent organic group consisting of an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl tetrasaccharide residue, to the galactosyl residue of which is also (1->4) linked a ->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl disaccharide group.


An organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.


An organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate


methanesulfinic acid

An organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group.


A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3.


An icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


NAD(P)(+)

A coenzyme that may be NAD(+) or NADP(+).


A bis(hydroperoxy)icosatetraenoate that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3.


dUMP residue(1-)

An organic anionic group obtained by deprotonation of the phosphate OH group of dUMP residue; major species at pH 7.3.


A DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


D-talosamine

A hexosamine that is D-talose in which the 2-hydroxy group has been replaced by an amino group.


demethoxyaschantin

A member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4.


hypothiocyanous acid

A  sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group.


An amino dicarboxylic acid that is (Z)-6-aminohept-3-enedioic acid carrying additional hydroxy and oxovinyl substituents at positions 2 and 4 respectively.


tetranorbiotin

A member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer).


2-trans-abscisic acid D-glucosyl ester

An enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose.


An alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


A polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer).


N-hydroxy-MeIQx

An imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. The active metabolite of the dietary carcinogen MeIQx.


A DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3.


ochratoxin alpha

A member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A.


An imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ).


decarbamoylsaxitoxin

A pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning.


NAD(P)H

A coenzyme that may be NADH or NADPH.


N-hydroxy-PhIP

An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP.


ornaline

A glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group.


6-aminohexanoic acid cyclic oligomer

A macrocyclic lactam obtained by cyclo-oligomerisation of 6-aminohexanoic acid.


clitidine

A pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms.


D-galactose 6-sulfate

A monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6.


glycolaldehyde phosphate(2-)

An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3.


A zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3.


A zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3.


A 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17.


A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3


A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


lithocholate sulfate(2-)

A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3.


A pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15.


A steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group.


amoxicilloate

A   thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid.


A thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine.


thiazolidinemonocarboxylate

A monocarboxylic acid anion comprising any thiazolidine carrying a single carboxylate substiuent.


A docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


tetraacetic acid lactone

A member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively.


carlosic acid

A tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer).


carlosic acid methyl ester

The methyl ester of carlosic acid.


agglomerin F

A butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid


benzylpenicilloyl-octa-L-lysine

An oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.


A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups.


A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively.


Any methoxyisoflavone which has a methoxy group at the 4-position of the phenyl substituent.


aflatoxin B1 dialdehyde(1-)

A phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, 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 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an initiating purine ribonucleotide


A 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an initiating 2'-O-methyl-purine-ribonucleotide


An iminium betaine obtained by deprotonation of the phosphate group of any N-retinylidene-N-retinylphosphatidylethanolamine.


nigerloxin

A member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity.


primary nitroalkane

A nitroalkane in which the nitro group is attached to a terminal carbon. Major microspecies at pH 7.3.


A tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger.


12-oxo-6-trans-leukotriene B4(1-)

A leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3.


A leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3.


sodium amoxicilloyl group

A univalent carboacyl group formed by loss of OH from the beta-lactam-derived carboxy group of sodium amoxicilloate. The free valence at the acetyl group may form an amide linkage to the primary amino group of a protein carrier [e.g. human serum albumin (HSA)].


An S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3.


17alpha-ethynylestradiol 3-sulfate(1-)

A steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3.


prostaglandin D2 2-glyceryl ester

A 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol.


name: oxidised coenzyme F420-(gamma-Glu)n polyanion

description: A polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3


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


An O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine as the glycosyl component.


alpha-D-sedoheptulopyranose 7-phosphate

A ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose  having a phosphate group at the 7-position.


An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3.


A 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3.


A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer).


A hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3.


A hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer).


The monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3.


A hydroperoxyoctadecatrienoic acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer).


A hydroperoxyoctadecatrienoate that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3.


N-oleoylglycinate

An N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3.


An organic cation obtained by protonation of the secondary amino group of 4'-O-methylnorbelladine; major species at pH 7.3.


An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3.


An organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3.


flupyradifurone

A tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops.


An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3.


An alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


An alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) in which the anomeric centre has alpha-configuration.


A 1-alkyl-sn-glycero-3-phosphoglycerol in which the non-alkylated glycerol moiety has R-configuration


pelargonidin 3-O-sophoroside

An anthocyanidin 3-O-sophoroside derived from pelargonidin


A 1-(Z-alk-1-enyl)-sn-glycero-3-phosphoglycerol in which the non-alkylated glycerol moiety has R-configuration.


A glycerophosphoglycerol carrying alk-1-enyl and acyl substituents at positions 1 and 2 respectively.


A glycerophosphoglycerol carrying alkyl and acyl substituents at positions 1 and 2 respectively.


artemoin C

An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16.


artemoin B

An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18.


artemoin A

An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20.


cohibin C

A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol.


cohibin D

A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol.


A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline.


N-acyl-gamma-aminobutyric acid

A carboxamide resulting from the formal condensation of a carboxylic acid with the amino group of gamma-aminobutyric acid.


name: hydroperoxy polyunsaturated fatty acid anion

description: Any polyunsaturated fatty acid anion carrying one or more hydroperoxy substituents.


N-oleoyl-L-phenylalaninate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3.


N-oleoyl-L-phenylalanine

An N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine.


N-arachidonoyl-L-phenylalaninate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3.


A beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3)


chlorofluorocarbon

An organochlorine compound derived from methane, ethane or propane that contains atoms of carbon, chlorine, and fluorine only. They are nontoxic, nonflammable chemicals used in aerosol sprays and as refrigerants. Being ozone depletion agents, their manufacture and use is being phased out under the Montreal Protocol.


A glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen.


A thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group.


A phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl.


A beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4).


A beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4).


N-oleoyl-L-serinate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-serine. The major species at pH 7.3.


A beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3).


N-oleoyl-L-glutaminate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3.


A beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4).


N-oleoyl-L-leucinate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3.


A beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4).


2-aminoethyl beta-D-glucoside

A beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose.


2-aminoethyl beta-D-glucosiduronic acid

A beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid.


A divalent group consisting of beta-D-glucuronosyl and beta-D-glucosyloxy residues linked (1->4) with attachment points at the glucuronosyl O-3 and glucosyl O-1 atoms. The ST3 repeating unit of Streptococcus pneumoniae serotype 3.


hydrochlorofluorocarbon

An organochlorine compound derived from methane, ethane or propane that contains atoms of hydrogen, chlorine, fluorine, and carbon only.


N-octadecanoylglycinate

An N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3.


An N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3.


phenylureas

Any member of the class of ureas in which at least one of the nitrogens of the urea moiety is substituted by a phenyl or substituted phenyl group.


An oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.


name: polychlorinated dibenzodioxines and related compounds

description: Organochlorine compounds that are polychlorinated dibenzodioxines and structurally related entities that are persistant organic pollutants. These include polychlorinated dibenzofurans as well as polychlorinated and polybrominated biphenyls  They vary widely in their toxicity, but their toxic mode of action is through the aryl hydrocarbon receptor.


polychlorinated dibenzofuran

A member of the class of benzofurans that is benzofuran in which two or more of the hydrogens have reen replaced by chlorines.


bromobiphenyl

A bromoarene that consists of a biphenyl skeleton substituted by one or more bromo groups.


monobromobiphenyl

A bromobiphenyl carrying a single bromo substituent at unspecified position.


polybromobiphenyl

A biphenyl compound containing between 2 and 10 bromine atoms attached to the two benzene rings.


A polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines.


A hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A hydroperoxyicosatrienoate that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3


A docosanoid anion that is the conjugate base of (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3


PALMITOYL DOPAMINE

A fatty amide resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of dopamine. It is present as an endogenous compound in the mammalian brain.


N-palmitoylserotonin

An N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin.


fumonisin B6

A fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans.


TTQ cofactor

Formed from a cross-linking of two Trp residues.


Cu(I)-S-Mo(IV)(=O)O-NBIC Cluster

A metal-sulfur-oxygen cluster with formula C5H9CuMoNO2S. Bound ligand.


A bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10.


N-oleoylserotonin

An N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin.


N-stearoylserotonin

An N-acylserotonin obtained by formal condensation of the carboxy group of stearic acid with the primary amino group of serotonin. It has been found in the jejunum and ileum of pigs and mice.


An organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-6-phospho-alpha-D-glucan; major species at pH 7.3.


copper oxide

Any metal oxide in which the metallic component is copper.


N-butanoylserotonin

An N-acylserotonin obtained by formal condensation of the carboxy group of butyric acid with the primary amino group of serotonin.


pyrimidinothiazolopyrimidine

An organic heterotricyclic compound consisting of a pyrimidine ring which is ortho-fused to any poisition of a thiazolopyrimidine ring system.


An N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.


An N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-phosphocholine.


An N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of oleic acid with the amino group of sphinganine-1-phosphocholine.


A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as pentadecanoyl and octadecanoyl respectively.


A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively.


A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively.


A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl and icosanoyl respectively.


(5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate in which the 8-hydroperoxy group has R-configuration.


NORVERAPAMIL

A secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group.


(S)-norverapamil

2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has S configuration.


(R)-norverapamil

2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile that has R configuration.


3-hydroxyanthocyanidin cation

Any anthocyanin cation carrying a 3-hydroxy substituent.


Any hydroxyflavan containing a 3-hydroxy group and having 2R,3R stereochemistry.


3-hydroxyanthocyanidin betaine

An oxonium betaine obtained by deprotonation of the 3-hydroxy group of any 3-hydroxyanthocyanidin cation. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


Any hydroxyflavan containing a 3-hydroxy group and having 2S,3R stereochemistry.


Any hydroxyflavan containing a 3-hydroxy group and having 2S,3S stereochemistry.


Any glycoside derived from N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.


perfluorinated compound

An organofluorine compound containing only C-F bonds (no C-H bonds) and C-C bonds but also other heteroatoms (particularly other halogens, oxygen, and sulfur). Their properties represent a blend of fluorocarbons (containing only C-F and C-C bonds) and the parent functionalised organic species.


arsenocholine

An arsonium ion that is choline in which the central nitrogen has been replaced by arsenic.


An organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


polybromodiphenyl ether

An aromatic ether that is diphenyl ether carrying between 2 and 10 bromo substituents attached to the two benzene rings.


A nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine.


A nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine.


name: P. mirabilis O11 O-specific polysaccharide

description: A polysaccharide derivative consisting of a repeating unit of beta-D-glucuronosyl, beta-D-galacturonosyl and N-acetyl-beta-D-glucosaminyl residues linked sequentially (1->3) and (1->3), to the glucuronosyl and N-acetylglucosaminyl residues of which are linked respectively (1->2) and (1->6) an N-acetyl-beta-D-glucosaminyl residue and an alpha-D-glucosyl residue, while the galacturonosyl residue forms an amide with L-threonine, the complete pentasaccharide repeating units all being linked (1->4). The O-polysaccharide of Proteus mirabilis O11.


An organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3.


An organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A methylthymine in which the methyl group is located at the O4-position.


methylthymine

A pyrimidone that is thymine bearing a single methyl substituent.


A 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3.


N-arachidonoyl-L-leucinate

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


An oxopurine that is adenine bearing a single oxo substituent at position 8.


A nucleobase analogue that is adenine bearing a single hydroxy substituent at position 8.


A methyladenine in which the methyl substituent is located at position 4.


An L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide.


A hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3.


triacylglycerol 60:13

A triglyceride in which the three acyl groups contain a total of 60 carbons and 13 double bonds.


triacylglycerol 60:12

A triglyceride in which the three acyl groups contain a total of 60 carbons and 12 double bonds.


triacylglycerol 60:11

A triglyceride in which the three acyl groups contain a total of 60 carbons and 11 double bonds.


triacylglycerol 62:14

A triglyceride in which the three acyl groups contain a total of 62 carbons and 14 double bonds.


triacylglycerol 62:13

A triglyceride in which the three acyl groups contain a total of 62 carbons and 13 double bonds.


alpha-muricholate

A bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3.


presqualene monophosphate

A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group.


name: P. mirabilis 9B-m O-specific polysaccharide

description: A polysaccharide derivative consisting of a repeating unit of beta-D-glucuronosyl, beta-D-galacturonosyl and N-acetyl-beta-D-glucosaminyl residues linked sequentially (1->3) and (1->3), to the glucuronosyl residue of which is linked (1->2) an N-acetyl-beta-D-glucosaminyl residue, while the galacturonosyl residue forms an amide with L-threonine, the complete tetrasaccharide repeating units all being linked (1->4). The O-polysaccharide of Proteus mirabilis 9B-m.


beta-muricholate

A bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3.


name: Proteus genomospecies 3J-r O-specific polysaccharide

description: A polysaccharide derivative consisting of a repeating unit of beta-D-glucuronosyl, beta-D-galacturonosyl and N-acetyl-beta-D-glucosaminyl residues linked sequentially (1->3) and (1->3), to the glucuronosyl and N-acetylglucosaminyl residues of which are linked respectively (1->2) and (1->6) an N-acetyl-beta-D-glucosaminyl residue and an alpha-D-glucosyl residue, while the galacturonosyl residue forms an amide with 3-O-acetyl-L-threonine, the complete pentasaccharide repeating units all being linked (1->4). The O-polysaccharide of Proteus  genomospecies 3J-r.


N-oleoyl-L-isoleucinate

An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3.


An N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3.


N-acylserine

An N-acyl-amino acid in which amino acid component is specified as serine.


A cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


(R)-NADHX

A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration.


1-acylglycerol 16:0

A 1-monoglyceride in which the acyl group contains 16 carbons and is fully saturated.


1-acylglycerol 16:1

A 1-monoglyceride in which the acyl group contains 16 carbons and 1 double bond.


1-acylglycerol 18:0

A 1-monoglyceride in which the acyl group contains 18 carbons and is fully saturated.


1-acylglycerol 18:1

A 1-monoglyceride in which the acyl group contains 18 carbons and 1 double bond.


1-acylglycerol 18:2

A 1-monoglyceride in which the acyl group contains 18 carbons and 2 double bonds.


1-acylglycerol 20:3

A 1-monoglyceride in which the acyl group contains 20 carbons and 3 double bonds.


1-acylglycerol 20:4

A 1-monoglyceride in which the acyl group contains 20 carbons and 4 double bonds.


1-acylglycerol 20:5

A 1-monoglyceride in which the acyl group contains 20 carbons and 5 double bonds.