A ceramide phosphoethanolamine zwitterion obtained by transfer of a proton from the phospho to the amino group of any N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine; major species at pH 7.3.


A monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid.


A cerebroside in which the sugar head group is a hexose with unspecified stereochemistry attached to the primary hydroxyl group of N-acylsphingosine.


A cerebroside in which the sugar head group is a hexose with unspecified stereochemistry attached to the primary hydroxyl group of N-acylsphinganine.


A hexosyl-(1<->1')-N-acylsphinganine in which the hexosyl component is specified as  beta-D-glucosyl.


A hexosyl-(1<->1')-N-acylsphinganine in which the hexosyl component is specified as beta-D-galactosyl.


A 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of phytosphingosine.


A 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3.


A 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl.


A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide in which the ceramide component is specified as N-acylsphinganine.


A 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively.


A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3.


A 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl).


An organic anionic group obtained by deprotonation of the phosphate and carboxy functions as well as protonation of the amino function of 3-(3-amino-3-carboxypropyl)uridine 5'-phosphate residue; major species at 7.3.


4-vinylphenol sulfate

An  aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group.


4-ethylphenyl sulfate

An aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acyl-(4E,8E)-9-methylsphinga-4,8-dienine.


3-ethylphenyl sulfate

An aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3.


A galactosylceramide consisting of a beta-D-galactosyl residue attached to the primary hydroxyl group of N-acyl-(4E,8E)-9-methylsphinga-4,8-dienine.


LERIGLITAZONE

A member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone.


An anionic ganglioside  arising from deprotonation of the neuraminosyl carboxy groups of beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide; major species at pH 7.3.


An anionic ganglioside arising from deprotonation of the neuraminosyl carboxy groups of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide; major species at pH 7.3.


fosamprenavir

A sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir.


An aryl sulfate that is the 3-hydroxy derivative of  paracetamol sulfate.


A 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively.


2-methoxyacetaminophen sulfate

A member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3.


An anionic ganglioside arising from deprotonation of the neuraminosyl carboxy groups of N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide; major species at pH 7.3.


n-butyl oleate

A fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid.


A 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl.


A phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl)


A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.


An anionic ganglioside that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide arising from deprotonation of the glycoloylneuraminosyl carboxy group; major species at pH 7.3.


An anionic ganglioside that is the conjugate base of alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide arising from deprotonation of the glycoloylneuraminosyl carboxy group; major species at pH 7.3.


O-glutaroyl-L-carnitine

An O-acyl-L-carnitine in which the acyl group is specified as glutaroyl.


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


A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl).


A hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid.


2-ethylhydracrylic acid

A branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism.


A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid.


N-hexanoylsphingosine 1-phosphate(2-)

A ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3.


raltegravir

A pyrimidone that is pyrimidin-4(3H)-one in which the hydrogens at positions 2, 3, 5 and 6 are replaced by 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl, methyl, hydroxy, and N-[(4-fluorophenyl)methyl]aminoacyl groups, respectively. It is an antiretroviral drug used for treatment of HIV infection.


17beta-estradiol 17-glucosiduronate

A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid.


A 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl).


gamma-Glu-Met

A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage.


gamma-glutamylphenylalanine

A dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage.


An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid.


gamma-glutamylthreonine

A dipeptide composed of glutamic acid and  threonine joined by a peptide linkage.


gamma-Glu-Tyr

A dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage.


dihydromonacolin L acid

A polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L.


monacolin J acid

A polyketide obtained by hydrolysis of the pyranone ring of monacolin J.


A polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position.


naloxegol

An organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation.


daclatasvir

A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C.


paliperidone

A racemate comprising equimolar amounts of (R)- and (S)-paliperidone. Paliperidone is the primary active metabolite of the older antipsychotic risperidone and is used for treatment of schizophrenia.


terconazole

A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively.


A polyester polymer composed of repeating composed of repeating (R)-3-hydroxybutanoyl units.


TERCONAZOLE

A 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively.


A 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively.


glycodeoxycholate

A N-acylglycinate that is the  conjugate base of glycodeoxycholic acid.


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


linoleamide

A fatty amide obtained from  linoleic acid.


LOVASTATIN ACID

A polyketide obtained by hydrolysis of the pyranone ring of lovastatin.


A dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.


monacolin L acid

A polyketide obtained by hydrolysis of the pyranone ring of monacolin L.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acylated C20 sphingosine.


A glycodiosylceramide consisting of a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety attached to the primary hydroxyl group of N-acylated C20 sphingosine.


A glycodiosylceramide consisting of a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety attached to the primary hydroxyl group of N-acylated C20 sphinganine.


7-methyloctyl sulfate

An organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


(3E)-dec-3-en-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3E)-dec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


(3Z)-9-methyldec-3-en-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


(4Z,7Z)-deca-4,7-dien-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


(3Z)-dodec-3-en-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


An  organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


An organic sulfamate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


decylsulfamate

An organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


nonylsulfamate

An organic sulfamate oxoanion that is the conjugate base of nonylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


octylsulfamate

An organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


An organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


An organic sulfamate oxoanion that is the conjugate base of (8-methylnonyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


An organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii.


A galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z,13Z)-hexadecatrienoyl and (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity.


A galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity.


A galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity.


A galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a 6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity.


The (S)-enantiomer of 2,6-dimethylheptan-1-ol.


The (R)-enantiomer of 2,6-dimethylheptan-1-ol.


An  alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer).


(2S)-2,6-dimethylheptyl sulfate

The (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex.


(2R)-2,6-dimethylheptyl sulfate

The (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex.


(4R)-4,8-dimethylnonyl sulfate

An organosulfate oxoanion that is the  conjugate base of (4R)-4,8-dimethylnonyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii.


(3S,4E)-3-methyldec-4-en-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii.


(3Z)-dec-3-en-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii.


(3Z,6Z)-dodeca-3,6-dien-1-yl sulfate

An organosulfate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii.


An organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii.


decyl sulfate

An organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii.


n-octyl sulfate

An organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii.


glucosyltestosterone

A  steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna.


A steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage.


A steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage.


An androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin.


An androstanoid that is  testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin.


beta-D-talopyranose

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


A polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata.


A  polyunsaturated fatty acid that is icosanoic acid having unsaturation at positions 2, 5, 8, 11, 14 and 17. It has been found in  Daphnia galeata.


A 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration.


A cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis.


androsterone sulfate

A steroid sulfate that is the 3-sulfate of androsterone.


epiandrosterone sulfate

A steroid sulfate that is the 3-sulfate of epiandrosterone.


An undecenoate that is the conjugate base of 10-undecenoic acid.


undecenoate

A medium-chain fatty acid anion that is the conjugate base of undecenoic acid.


4,4'-diapolycopenedioic acid

An apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups.


5-dodecenoic acid

A dodecenoic acid having its double bond in the 5-position.


dodecenoate

A medium-chain fatty acid anion that is the conjugate base of dodecenoic acid.


A dodecenoate that is the conjugate base of 5-dodecenoic acid.


A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl.


4,4'-diaponeurosporenoic acid

An apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding carboxylic acid.


An O-tetradecenoylcarnitine  having 2-tetradecenoyl as the acyl substituent.


10-nonadecenoic acid

A monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10.


(10Z)-nonadec-10-enoic acid

The (Z)-stereoisomer of  10-nonadecenoic acid.


A monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid.


A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl.


A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl.


A lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1.


A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl.


dithiocarbamate salt

Any salt derived from a member of the class of dithiocarbamic acids by the formal replacement of the hydrogen of the dithiocarboxy group by a metal.


dimethyldithiocarbamic acid

A member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur.


name: 3'-end ribonucleotide 3'-phosphate(3-) residue

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


dihomolinoleic acid

A octadecadienoic acid with unsaturation at positions 10 and 12 (the 10Z,12Z-stereoisomer).


name: 3'-end ribonucleotide 2',3'-cyclic phosphate(2-) residue

description: An organic anionic group obtained by deprotonation of the phosphate OH groups of any 3'-end ribonucleotide 2',3'-cyclic phosphate residue.


isofetamid

An aromatic amide obtained by formal condensation of the carboxy group of 3-methylthiophene-2-carboxylic acid with the amino group of 2-amino-1-(4-isopropoxy-2-methylphenyl)-2-methylpropan-1-one.


dihomolinoleate

An octadecadienoate that is the conjugate base of dihomolinoleic acid.


pyroglutamylglycine

A dipeptide composed of  glycine  and  5-oxo-L-proline joined by a peptide linkage.


name: tRNA 3'-terminal nucleotidyl-cytidine(2-) residue

description: An organic anionic group obtained by deprotonation of the phosphate OH groups of any tRNA 3'-terminal nucleotidyl-cytidine residue.


name: tRNA 3'-terminal nucleotidyl-cytidyl-cytidine(3-) residue

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


FLUOPYRAM

A member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases.


name: tRNA 3'-terminal nucleotidyl-cytidyl-cytidyl-adenosine(4-) residue

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


7-methyloctyl hydrogen sulfate

An alkyl sulfate that is 7-methyloctyl ester of sulfuric acid.


(3E)-dec-3-en-1-yl hydrogen sulfate

A sulfuric ester obtained by the formal condensation of (3E)-dec-3-en-1-ol with sulfuric acid.


A sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid.


chrysopine

A spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens.


alpha-chrysopine

A chrysopine formally derived from alpha-D-fructopyranose.


beta-chrysopine

A chrysopine formally derived from beta-D-fructopyranose.


A  sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid.


(3Z)-dodec-3-en-1-yl hydrogen sulfate

A sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid.


(3Z)-dec-3-en-1-ylsulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group.


A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group.


decylsulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a decyl group.


nonylsulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group.


(R)-lipoate

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


octylsulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group.


polymyxin B1

A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus.


(9-methyldecyl)sulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group.


A lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3.


benzovindiflupyr

A racemate comprising equimolar amounts of (1R,4S)- and (1S,4R)-benzovindiflupyr. A fungicide that is active agaist a range of cereal diseases.


(R)-dihydrolipoate

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


(R)-lipoamide

A lipoamide obtained by condensation of the carboxy group of (R)-lipoic acid with ammonia.


(8-methylnonyl)sulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group.


The (R)-enantiomer of S(6)-acetyldihydrolipoamide.


An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine.


(7-methyloctyl)sulfamic acid

A member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group.


N(6)-[(R)-lipoyl]-L-lysine residue

An N(6)-lipoyl-L-lysine residue in which the lipoyl group has R-configuration.


An N(6)-dihydrolipoyl-L-lysine residue in which the dihydrolipoyl group has R-configuration.


An N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide that is the (1R,4S)-enantiomer of benzovindiflupyr.


An N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue in which the dihydrolipoyl group has R-configuration.


An alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1.


An N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide that is the (1S,4R)-enantiomer of benzovindiflupyr.


bixafen

An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4'-dichloro-5-fluorobiphenyl-2-amine. A fungicide for use in cereals for key stem and leaf disease control including strobilurin-resistant septoria.


2,6-dimethylheptyl sulfate

An organosulfate oxoanion that is the conjugate base of 2,6-dimethylheptyl hydrogen sulfate.


2,6-dimethylheptyl hydrogen sulfate

An alkyl sulfate that is the sulfuric ester of  2,6-dimethylheptan-1-ol.


The (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate.


The (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate.


An N(6)-(S(8)-acetyldihydrolipoyl)-L-lysine residue in which the dihydrolipoyl group has R-configuration.


(4R)-4,8-dimethylnonyl hydrogen sulfate

An alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol.


fluxapyroxad

An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families.


A sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid.


(3Z)-dec-3-en-1-yl hydrogen sulfate

A sulfuric ester of (3Z)-dec-3-en-1-ol.


A sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol.


A sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol.


(S)-furametpyr

A 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide that is the (S)-enantiomer of furametpyr.


An alpha-amino-acid residue anion obtained by deprotonation of the carboxy group of N(6)-[(R)-S(8)-succinyldihydrolipoyl]-L-lysine residue; major species at pH 7.3.


decyl hydrogen sulfate

An alkyl sulfate that is the sulfuric ester of decanol.


octyl hydrogen sulfate

An alkyl sulfate that is the sulfuric ester of  octan-1-ol.


(R)-furametpyr

A 5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide that is the (R)-enantiomer of furametpyr.


desferricoprogen

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(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group.


isopyrazam

A diastereoisomeric mixture consisting of the two possible anti-isomers as well as the two possible syn-isomers of isopyrazam. A persisent and broad spectrum fungicide used for the control of Septoria tritici, rusts and other diseases in cereals and some other crops.


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


An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine.


A 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide that is the syn-(1R,4S,9R)-diastereomer of isopyrazam.


A 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide that is the anti-(1R,4S,9S)-diastereomer of isopyrazam.


A 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide that is the syn-(1S,4R,9S)-diastereomer of isopyrazam.


A 3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide that is the anti-(1S,4R,9R)-diastereomer of isopyrazam.


penflufen

A racemate comprising equimolar amounts of (R)- and (S)-penflufen. A fungicide used in furrow and seed piece treatment use on potatoes and as a seed treatment for legume vegetables, cereal grains, oil seeds and alfalfa.


An aromatic amide obtained by formal condensation of the carboxy group of 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)aniline.


(S)-penflufen

5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide that is the (S)-enantiomer of penflufen.


(R)-penflufen

5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide that is the (R)-enantiomer of penflufen.


Delta(1),Delta(7)-dafachronic acid

A member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans.


long-chain fatty acyl-CoA(4-)

A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of any long-chain fatty acyl-CoA; major species at pH 7.3.


(S)-penthiopyrad

A 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide that is the (S)-enantiomer of penthiopyrad.


(R)-penthiopyrad

A 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide that is the (R)-enantiomer of penthiopyrad.


An alpha-amino-acid residue derived from N(6)-[(R)-S(8)-isobutyryldihydrolipoyl]-L-lysine.


An alpha-amino-acid residue cation obtained by protonation of the side-chain amino group of N(6)-[(R)-S(8)-aminomethyldihydrolipoyl]-L-lysine residue; major species at pH 7.3.


biotinyl-L-lysine residue

An alpha-amino-acid residue derived from biotinyl-L-lysine.


carboxybiotinyl-L-lysine(1-) residue

An alpha-amino-acid residue anion obtained by deprotonation of the carboxy group of carboxybiotinyl-L-lysine residue; major species at pH 7.3.


15alpha-hydroxy steroid

A 15-hydroxy steroid in which the hydroxy group at position 15 has an alpha-configuration.


glycino(1-) group

An alpha-amino-acid residue anion obtained by deprotonation of the carboxy group of glycino group; major species at pH 7.3.


A steroid acid that is 5alpha-cholest-7-en-26-oic acid that has S configuration at position 25 and is substituted by a hydroxy group at the 3alpha position. It is an endogenous ligand for DAF-12 in Caenorhabditis elegans.


thioglycine(1-) residue

An organic anionic group obtained by deprotonation of the thiolacid SH group of thioglycine residue.


glycyl-AMP(1-) residue

An organic anionic group derived from glycyl-AMP(1-).


elisidepsin

A synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties.


A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 4.


adenosine 5'-hexadecylphosphate

An adenosine 5'-phosphate that is the monohexadecyl ester of AMP.


Ala-Eth

A dipeptide formed from L-alanyl and L-ethionine residues.


copper(II) oxide nanoparticle

An inorganic nanoparticle consisting of copper(II) oxide.


Echinacea extract

A mixture resulting from extraction of any member of the genus Echinacea.


St. John's wort extract

A mixture resulting from extraction from the leaves of St. John's wort (Hypericum perforatum).


propolis extract

A mixture resulting from extraction from propolis.


molasses

A mixture of sugar (fructose, glucose, sucrose) and carbohydrate components that is a by-product from sugar refinery.


non-polar lipid

Any lipid that is non-polar.


venturicidin

A family of macrolide antifungal compounds isolated from Streptomyces bacteria.


ethanol-containing medium

Any mixture containing ethanol.


C20-C26 saturated fatty acid

Any saturated fatty acid containing 20-26 carbons.


acrivastine

A member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis.


N-acyl homoserine lactone

A monocarboxylic acid amide resulting from the formal condensation of a carboxylic acid with the amino group of homoserine lactone. A class of autoinducers generally involved in bacterial quorum sensing.


An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid.


An alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively.


A sphingomyelin in which the total number of carbons in the fatty acyl group is 24 with 1 double bond.


sedaxane

A diastereoisomeric mixture consisting of the two possible cis-isomers as well as the two possible trans-isomers of sedaxane. Used in seed treatment for the control of pathogens such as Ascomycetes and Oomycetes species in crops such as fruit and wheat.


An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline.


A cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3.


An N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide that is the cis-(1R,2R)-diastereomer of sedaxane.


An N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide that is the cis-(1S,2S)-diastereomer of sedaxane.


An N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide that is the trans-(1S,2R)-diastereomer of sedaxane.


An N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide that is the trans-(1R,2S)-diastereomer of sedaxane.


A cerebroside consisting of a  beta-D-glucosyl residue attached to the primary hydroxyl group of N-acyltetradecasphingosine.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acyl-(4E,6E)-tetradecasphingadienine.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acylpentadecasphingosine.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acyl-(4E,6E)-pentadecasphingadienine.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acyl-(4E,6E)-hexadecasphingadienine.


Coumoxystrobin

A member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast.


A glucosylceramide consisting of a beta-D-glucosyl residue attached to the primary hydroxyl group of N-acylhexadecasphingosine.


enoxastrobin

An enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes.


glycerophosphoinositol monophosphate

Any glycerophosphoinositol bearing one phospho substituent on the inositol ring.


phosphatidylinositol monophosphate(3-)

An anionic phospholipid obtained by deprotonation of the phospho groups of any phosphatidylinositol trisphosphate; major species at pH 7.3.


glycerophosphoinositol bisphosphate

Any glycerophosphoinositol bearing two additional phospho substituents on the inositol ring.


phosphatidylinositol bisphosphate(5-)

An anionic phospholipid obtained by deprotonation of the phospho groups of any phosphatidylinositol bisphosphate; major species at pH 7.3.


glycerophosphoinositol trisphosphate

Any glycerophosphoinositol bearing three additional phospho substituents on the inositol ring.


flufenoxystrobin

An enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast.


glycerophosphoglycerophosphate anion

An anionic phospholipid obtained by deprotonation of the phospho groups of any glycerophosphoglycerophosphate; major species at pH 7.3.


PICOXYSTROBIN

An enoate ester that is the methyl ester of (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid.  A cereal fungicide used to control a wide range of diseases including brown rust, tan spot, powdery mildew and net blotch.


desferrialbomycin delta1

A member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4.  The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1.


desferrialbomycin delta2

A member of the class of desferrialbomycins that is desferrialbomycin epsilon in which the hydrogen attached to the nitrogen at position 4 of the pyrimidone moiety is replaced by a carbamoyl group.  The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta2.


desferrialbomycin epsilon

A member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon.


PYRAOXYSTROBIN

An enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas.


1-stearoylglycerone 3-phosphate(2-)

A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3.


desferrialbomycin delta1(3-)

A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta1.


mandestrobin

A racemate composed of equimolar amounts of (R)- and (S)-mandestrobin. A strobilurin fungicide for use on cereal crops.


albomycin

A mixture of iron(III) hydroxamate antibiotics produced by various Streptomyces species (e.g. Streptomyces subtropicus) and consisting of iron(III) complexed to pentapeptide trihydroxamate siderophores.


A monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine.


(R)-mandestrobin

A 2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide that is the (R)-enantiomer of mandestrobin.


(S)-mandestrobin

A 2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide that is the (S)-enantiomer of mandestrobin.


tirucallane triterpenoid

Any tetracyclic triterpenoid based on a tirucallane skeleton.


pyrametostrobin

A carbamate ester that is the methyl ester of  (2-{[(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)oxy]methyl}phenyl)methoxycarbamic acid. A fungicide that is active against powdery mildew and other diseases.


triclopyricarb

A carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops.


desferrialbomycin delta2(3-)

A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2.


desferrialbomycin epsilon(3-)

A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin epsilon.


dimoxystrobin

A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf.


lactate ester

Any carboxylic ester resulting from the formal condensation of the carboxy group of lactic acid with the hydroxy group of an alcohol or phenol.


fenaminstrobin

A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide.


methyl 2-hydroxypropionate

A lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol.


methyl (S)-lactate

A methyl 2-hydroxypropionate that has S configuration.


L-erythro-N-acylsphingosine

A sphingolipid comprising an unspecified fatty acyl group attached to the nitrogen of L-erythro-sphingosine.


A beta-D-glucoside in which the sphingolipid component is specified as L-erythro-N-acylsphingosine.


N(omega)-phospho-L-arginine(1-) residue

An alpha-amino-acid residue anion derived from N(omega)-phospho-L-arginine(1-).


sugar-phosphodiester opine

Any opine whose structure is based on a sugar phosphodiester.


L-alpha-amino acid residue

An alpha-amino-acid residue derived from an L-alpha-amino acid.


amino acid opine

Any opine whose structure is based on the condensation of an amino acid with a carbohydrate or a keto-acid.


pradimicin

A class of antifungal  bacterial metabolites whose structure is characterised by an aglycone of dihydrobenzonaphthacequinone with substitutions by a D-amino acid and a hexose sugar moiety.


xanthone glycoside

Any member of the class of  xanthones having one or more glycosyl residues attached at unspecified positions.


A primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphinganine; major species at pH 7.3.


A glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine.


An acylglycerophosphoacylglycerol(1-) obtained by deprotonation of the phospho group of any 2-acylglycerophospho-(2'-acylglycerol); major species at pH 7.3.


An anionic phospholipid obtained by deprotonation of the phospho group of any acylglycerophosphoacylglycerol; major species at pH 7.3.


Any eight- or nine membered amino oligosaccharide consisting of two acetamidohexose units and either six or seven hexose units.


A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl.


polysialic acid acetylated at O-9

A polysialic acid compound having an O-acetyl group at the 9-position of each repeating unit.


A 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl.


1D-myo-inositol 3,4-biphosphate(4-)

An inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3.


1D-myo-inositol 1,3-biphosphate(4-)

An inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3.


A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively.


A 2-N-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxyhexanoyl.


A D-galactosyl-N-acylsphingosine in which a beta-D-galactosyl residue is attached to the primary hydroxy group of any N-(2-hydroxyacyl)sphingosine.


A N-(2-hydroxyacyl)-beta-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxyhexanoyl.


A dihydroceramide in which the N-acyl moiety bears a hydroxy group alpha- to the carboxamide group.


An N-(2-hydroxyacyl)sphinganine in which the ceramide N-acyl group is specified as 2-hydroxyhexanoyl.


A galactosylceramide in which a beta-D-galactosyl residue is attached to the primary hydroxy group of 2-N-(2-hydroxyacyl)sphinganine.


A member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups.


N-hexanoyl-beta-D-galactosylsphinganine

A galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl.


(R)-famoxadone

A 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (inactive) (R)-enantiomer of famoxadone.


FLUOXASTROBIN

An oxime O-ether that is the O-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables.


[3)-beta-D-Glcp6,NAc2-(1->] residue

A monosaccharide residue obtained formally by removal of the anomeric hydroxy group and the hydrogen attached to the 3-oxygen of Nacetyl-D-glucopyranose in which the 6-hydroxy group is acetylated. The 6-O-acetylated GlcpNAc epitope in various Shigella flexneri O-antigens.


dioxazine

Any six-membered organic heteromonocyclic compound that contains one nitrogen and two oxygen atoms.


A N-(2-hydroxyacyl)-beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as 2-hydroxyhexanoyl.


FENAMIDONE

A member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases.


A D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl.


A cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3.


Pyribencarb

A carbamate ester that is the methyl ester of (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea.


A galactoglycerolipid in which positions 1 and 2 are substituted by unspecified acyl and alkyl groups, the positions of which are also unspecified.


(-)-trans-pinocarveol

The (1S,3R,5S)-stereoisomer of pinocarveol.


beta-D-glucosylceramide

Any glucosylceramide in which the glucosyl component has beta-D-configuration.


papuamide B

A cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines.


tebufloquin

A member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes.


FILIPIN

A macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis.


oxathiapiprolin

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


(R)-oxathiapiprolin

A 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has R configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring.


(S)-oxathiapiprolin

A 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring.


An N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group.


A glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen.


N-acylsphingoid

A ceramide consisting of an undefined sphingoid base linked to an undefined fatty acid via an amide bond.


juvenile hormone III carboxylate

A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3.


HYPOTHEMYCIN

A macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells.


A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3.


flutianil

A member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines.


A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of didecanoylphosphatidic acid; major species at pH 7.3.


IODOCARB

A carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products.


flavone C-glycoside

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


ferriheme a3

A ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron.


ferriheme a3(1-)

A dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3.


piperalin

A racemate comprising equimolar amounts of (R)- and (S)-piperalin. A fungicide introduced in the 1960s for the control of powdery mildew on ornamental plants, shrubs, vines and trees grown in commercial greenhouses, it is no longer approved for use within the European Union.


A member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group.


(R)-piperalin

A 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate that has R configuration.


(S)-piperalin

A 3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate that has S configuration.


A chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3.


A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively.


A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3.


A non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria.


A non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues.


(R)-fenpropidin

A 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine that has R configuration.


(S)-fenpropidin

A 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine that has S configuration.


aldimorph

A mixture of containing 65-75% 4-alkyl-2,6-dimethylmorpholines and 35-25% 4-alkyl-2,5-dimethylmorpholines, where more than 85% of the total has dodecyl as the alkyl group, and where 'alkyl' may also be octyl, decyl, tetradecyl or hexadecyl, and where the cis:trans ratio is 1:1. Formerly used as a fungicide for the control of powdery mildew in cereal crops, it is no longer approved for use within the European Union.


orexin receptor antagonist

An antagonist that binds to and deactivates orexin receptors.


A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified.


A 4-dodecyl-2,6-dimethylmorpholine in which the methyl substituents are in a cis relationship to each other.


A member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group.


A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have S configuration.


A 4-dodecyl-2,6-dimethylmorpholine in which both stereocentres have R configuration.


A racemate comprising equimolar amounts of (2R,6R)- and (2S,6S)-4-dodecyl-2,6-dimethylmorpholine.


A 4-dodecyl-2,5-dimethylmorpholine in which both of the stereocentres have R configuration.


A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration.


A 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration.


A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3.


A racemate comprising an equimolar mixture of the two stereoisomers of 4-dodecyl-2,5-dimethylmorpholine in which the methyl substituents are in a cis relationship to each other.


A racemate comprising an equimolar mixture of the two stereoisomers of 4-dodecyl-2,5-dimethylmorpholine in which the methyl substituents are in a trans relationship to each other.


An organic cation obtained by protonation of the secondary hydroxy group of olodaterol


A pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar.


ovothiol A

A L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively.


1,2 ditetradecanoylglycerol

A 1,2-diglyceride  in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl.


A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3.


An organic cation obtained by protonation of the two tertiary amino groups of eprazinone.


A 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3.


beta-carboline alkaloid

Any indole alkaloid based on a beta-carboline (9H-pyrido[3,4-b]indole) skeleton.


tedizolid phosphate

A  phosphate monoester resulting from the formal condensation of equimolar amounts of phosphoric acid with the hydroxy group of tedizolid . It is a prodrug of tedizolid, used for the treatment of acute bacterial skin infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis.


fenpyrazamine

A pyrazolone that is pyazol-3-one  which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers.


pyrazolone

A member of the class of pyrazoles in which one of the carbons of the pyrazole ring is substituted by an oxo group.


(R)-orciprenaline

A 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline.


(S)-orciprenaline

A 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline.


orciprenaline sulfate

A racemate composed of equimolar amounts of (R)- and (S)-orciprenaline sulfate. Used to relax the airway muscles and improve breathing for patients suffering from asthma or bronchitis.


A polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


triazoxide

A member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley.


A polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


An organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline.


An organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline.


tecloftalam

A dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice.


A polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.


8-HPETE methyl ester

A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol.


METRAFENONE

A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines.


pyriofenone

An aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines.


organosulfonic ester

An ester resulting from the formal condensation of the hydroxy group of an alcohol, phenol, heteroarenol, or enol with an organosulfonic acid.


chlorophyllide a(2-)

A cyclic tetrapyrrole anion arising from deprotonation of the carboxy group and the C-21 posiiton of chlorophyllide a. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


divinyl chlorophyllide a(2-)

A cyclic tetrapyrrole anion that is the conjugate base of divinyl chlorophyllide a, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A cyclic tetrapyrrole anion that is the conjugate base of protochlorophyllide, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


tosylate ester

Any arenesulfonate ester resulting from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with tosic acid.


benzenesulfonate ester

An arenesulphonate ester resulting from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.


BENZAMIDOXIME

A member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine.


An organic cation obtained by protonation of the tertiary amino function of eliglustat.


chlorophyllide b(2-)

A cyclic tetrapyrrole anion that is derived from chlorophyllide b via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


7(1)-hydroxychlorophyllide a(2-)

A cyclic tetrapyrrole anion that is derived from 7(1)-hydroxychlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl).


A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl.


A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl).


A sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl.


A sphingomyelin in which the total number of carbons in the fatty acyl group is 26 with 1 double bond.


A 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxyhexacosanoyl.


N-octacosanoylsphingosine

An N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl.


TRIDEMORPH

A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified.


(R)-binapacryl

A 2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate that is the (R)-enantiomer of binapacryl.


A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified.


A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified.


(S)-binapacryl

A 2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate that is the (S)-enantiomer of binapacryl.


meptyldinocap

A racemate comprising equimolar amounts of (R)- and (S)-meptyldinocap.  A fungicide that is active against powdery mildew mainly on grapes, cucurbits and strawberries. Whilst it is not highly to toxic to birds is is toxic to many aquatic species including fish and algae.


3-vinylbacteriochlorophyllide a(2-)

A cyclic tetrapyrrole anion that is obtained from 3-vinylbacteriochlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


all-cis-polyprenyl diphosphate(3-)

An organohosphate oxoanion resulting from the removal of all three protons from the diphosphate group of all-cis-polyprenyl diphosphate(3-). Major structure at pH 7.3.


An enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol.


(R)-meptyldinocap

A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (R)-enantiomer of meptyldinocap.


7(1)-hydroxychlorophyll a(1-)

The cyclic tetrapyrrole anion that is the major form of 7(1)-hydroxychlorophyll a at pH 7.3 (according to Marvin v. 6.2.0).


(S)-meptyldinocap

A 2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate that is the (S)-enantiomer of meptyldinocap.


dinocap

A multi-component mixture comprising 2,6-dinitro-4-octanylphenyl and 2,4-dinitro-6-octanylphenyl esters of (2E)-but-2-enoic acid in which 'octanyl' is a mixture of octan-2-yl, octan-3-yl and octan-4-yl groups. The mixture is used as a protectant fungicide for powdery mildew control. The most active component is 2-(1-methylheptyl)-4,6-dinitrophenyl (2E)-2-butenoate, which has the ISO common name meptyldinocap.


A mixture of 2,6-dinitro-4-octylphenyl crotonates in which 'octyl' is a mixture of 1-methylheptyl, 1-ethylhexyl and 1-propylpentyl groups. A component of dinocap, which is used as a protectant fungicide for powdery mildew control.


A mixture of 2,4-dinitro-6-octylphenyl crotonates in which 'octyl' is a mixture of 1-methylheptyl, 1-ethylhexyl and 1-propylpentyl groups. A component of dinocap, which is used as a protectant fungicide for powdery mildew control. The most active component is where R = 1-methylheptyl, which has the ISO common name meptyldinocap.


A carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A member of the class of furans carrying two formyl substituents at positions 2 and 5.


A member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively.


A furancarboxylate that is the conjugate base of 5-formyl-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3.


pentachlorobenzenes

Any member of the class of chlorobenzenes in which a benzene ring is substituted by five chloro groups.


Any tetracyclic triterpenoid that is derived from 4,4-dimethyl-8,14-cholestadien-3beta-ol.


rhodanine 3-acetic acid derivative

Any thiazolidinone that is derived from rhodanine 3-acetic acid.


SILTHIOFAM

A monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'.


(R)-fipronil

A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has R configuration at the sulfoxide.


(S)-fipronil

A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide.


L-citrulline residue

An L-alpha-amino acid residue derived from L-citrulline.


ametoctradin

A member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines.


RNA polyanion

An ionic polymer obtained by global deprotonation of the phosphate OH groups of any RNA. Major structure at pH 7.3


anionic tRNA polymer

A polyanionic macromolecule obtained by deprotonation of the phosphate OH groups of tRNA polymer. Major structure at pH 7.3


nucleoside 3',5'-bisphosphate(4-)

An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of any nucleoside 3',5'-bisphosphate; major species at pH 7.3.


monochlorobenzenes

Any member of the class of chlorobenzenes containing a mono- or poly-substituted benzene ring in which only one substituent is chlorine.


A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol.


A member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively.


A member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds


An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3.


A glycerol 1-phosphodiester(1-) obtained by deprotonation of the phosphate OH group of any sn-glycerophosphodiester; major species at pH 7.3.


alpha-amino acid ester(1+)

A primary ammonium ion obtained by protonation of the amino group of any alpha-amino acid ester; major species at pH 7.3.


beta-D-glucosiduronate

A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of any beta-D-glucosiduronic acid; major species at pH 7.3.


N(5)-acyl-L-ornithine ester(1+)

A primary ammonium ion obtained by protonation of the amino group of any N(5)-acyl-L-ornithine ester; major species at pH 7.3.


ovothiol B

A L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively.


alkyl sulfate(1-)

An organosulfate oxoanion obtained by deprotonation of the sulfo group of any alkyl sulfate; major species at pH 7.3.


ovothiol C

A L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively.


A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl.


A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl.


S-(5-histidyl)cysteine sulfoxide

A L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group.


A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl.


A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl).


O-phospho-L-serine(2-) residue

An alpha-amino-acid residue anion obtained by deprotonation of the phosphate OH groups of O-phospho-L-serine residue; major speices at pH 7.3.


A 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl).


A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl).


A very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer).


gamma-glutamyltyramine zwitterion

An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine


(E)-dimethomorph

An enamide resulting from the formal condensation of (2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity.


(Z)-dimethomorph

An enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity.


flumorph

A mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes.


FLUMORPH

An enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine.


(E)-flumorph

An enamide resulting from the formal condensation of (2E)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine.


An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3.


A member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3.


An anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose.


2-hydroxy-5-methyl-1-naphthoic acid

A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively.


A carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.


A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl).


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


A member of the class of N-sulfonylpiperazines that is 2-methylpiperazine substituted at position 1 by a 5-isoquinolinesulfonyl group.


A guanidinium ion obtained by protonation of iminoarginine; major species at pH 7.3.


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


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


A galactosylceramide with a proposed structure in which an alpha-galactose residue is linked glycosidically to a sphingoid backbone with substituents -C(=O)Cn(OH)H2n on nitrogen and -C31-n(OH)H62-2n on C-2. Obtained from the intestinal microbe Bacteroides fragilis NCTC 9343. In the structural diagram R1 = Cn(OH)H2n and R2 = C31-n(OH)H62-2n.


A ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer).


A  pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon.


N,N-didesmethylvenlafaxine

A  monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine.


metamitron-desamino

A member of the class of 1,2,4-triazines that is  metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of  metamitron.


metribuzin-diketo

A member of the class of  1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin.


alachlor ESA

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor.


alachlor OXA

An oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor.


acetochlor OXA

A monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor.


acetochlor ESA

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2.


THIFENSULFURON-METHYL

A methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used  as a post-emergence herbicide for the control of grass and broad-leaved weeds.


trinexapac

A monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl.


A member of the class of  benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5.


A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine.


A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine.


A  sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine.


A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole.


dimethenamid OXA

A monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid.


dimethenamide ESA

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2.


metolachlor OXA

A racemate containing equimolar amounts of (R)- and (S)-metolachlor OXA.


A diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine.


diuron-desdimethyl

A member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron.


SULCOTRIONE

An  aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2.


diuron-desmethyl

A member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron.


N,N-dimethyl-N'-phenylsulfamide

A member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid.


isoproturon-monodemethyl

A member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon.


fenofibric acid

A monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate.


N,N-dimethyl-N'-p-tolylsulfamide

A member of the class of  sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid.


A diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine,


metolachlor ESA

A racemate consisting of equimolar amounts of (R)- and (S)-metolachlor ESA.


flufenacet ESA

An  organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet.


flufenacet OXA

A monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet.


propachlor ESA

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor.


A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine.


A diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine.


atenolol acid

A monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol.


chloridazone-desphenyl

A heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone.


chloridazone-methyl-desphenyl

A pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil


ritalinic acid

A monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate.


metazachlor ESA

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor.


metazachlor OXA

A monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor.


dimethachlor ESA

An  organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor.


dimethachlor OXA

A monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2.


A pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine.


fipronil-sulfone

A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.


fipronil-sulfide

A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.


fipronil-desulfinyl

A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively.


PRADIMICIN A

A member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557).


perfluoropentanoic acid

A monocarboxylic acid that is perfluorinated pentanoic acid.


perfluorohexanoic acid

A monocarboxylic acid that is perfluorinated hexanoic acid.


perfluoroundecanoic acid

A fluoroalkanoic acid that is perfluorinated undecanoic acid.


name: 6:2 fluorotelomer unsaturated carboxylic acid

description: A fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively.


name: 8:2 fluorotelomer unsaturated carboxylic acid

description: A fluorotelomer that is dec-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 and 10 respectively.


azoxystrobin acid

An aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin.


ranitidine-S-oxide

A sulfoxide derivative of the drug ranitidine.


ranitidine N-oxide

A N-oxide derivative of ranitidine.


climbazole

A racemate composed of equimolar amounts of (R)- and (S)-climbazole. It is a topically applied antifungal agent used to treat human fungal skin infections.


A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5.


pradimicin B

A member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557).


tritosulfuron

A sulfonamide  that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom.


acesulfame

A sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6.


FORAMSULFURON

A member of the class of  benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2.


neotame

A dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage.


clopidogrel carboxylic acid

A thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug  clopidogrel.


perfluorooctane sulfonamidoacetic acid

A monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom.


A sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid.


A sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid.


perfluorooctyl phosphate

A monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group.


metolachlor morpholinone

A member of the class of  morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor.


pradimicin C

A member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557).


A methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate.


A monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl.


name: 2-aminosulfonyl-benzoic acid methyl ester

description: A benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl.


A member of the class of  pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole.


isoproturon-didemethyl

A member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon.


A member of the class of  formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a  2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz.


ioxitalamic acid

An  organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium.


A 1,2-thiazole that is 1,2-thiazol-3(2H)-one substituted by chloro groups at positions 4 and 5 and an octyl group at position 2. It is used as a fungicide.


galaxolidone

An  organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide.


propachlor OXA

A monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor.


sebuthylazine

A racemate composed of equimolar amounts of (R)- and (S)-sebuthylazine. It is an agrochemical used as a herbicide.


terbutylazine-desethyl

A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine.


PETHOXAMID

A monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a  2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide.


PINOXADEN

A pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops.


N-DESMETHYLVENLAFAXINE

A monomethoxybenzene that is the N-desmethyl derivative of venlafaxine.


A  pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone.


desvenlafaxine

A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine.


A nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil.


N,O-didesmethylvenlafaxine

A secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine.


atenolol-desisopropyl

A member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol.


moclobemide

A member of the class of  benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression.


A  dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine.


DIAZOXON

An  organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon.


dioxoaminopyrine

A monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine.


NEOHESPERIDIN DIHYDROCHALCONE

A member of the  dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange.


TFMPP

A N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug.


A tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a  serotonergic agonist used as a recreational drug.


A member of the class of cytidines that is a metabolite of the drug capecitabine.


bisperfluorooctyl phosphate

A dialkyl phosphate in which the alkyl group specified is perfluorooctyl.


pralidoxime

A pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2.


bisperfluorodecyl phosphate

A dialkyl phosphate in which the alkyl group specified is perfluorodecyl.


perfluorodecyl phosphate

A monoalkyl phosphate in which the alkyl group specified is perfluorodecyl.


methiocarb-sulfoxide

A carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb.


thiacloprid-amide

A monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid.


imidacloprid-urea

A imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid.


agmatidine 5'-phosphate(1+) residue

An organic cationic group obtained by protonation of agmatidine 5'-phosphate residue; major species at pH 7.3.


caldopentamine

A polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane.


A polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group


A branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.


A cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to  6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57.


A 1-acyl-2-tetradecanoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(; major species at pH 7.3.


A branched amino heptasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage.


A quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position.


A polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group


proquinazid

A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes.


name: N-terminal L-leucyl-L-alpha-amino acid(1+) residue

description: An alpha-amino-acid cation residue derived from N-terminal L-leucyl-L-alpha-amino acid residue; major species at pH 7.3.


(R)-chlozolinate

An ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (R)-enantiomer of chlozolinate.


(S)-chlozolinate

An ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate that is the (S)-enantiomer of chlozolinate.


pramipexole

A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively.


alpha-glucuronosylceramide

A glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria.


name: N-terminal L-phenylalanyl-L-alpha-amino acid(1+) residue

description: An alpha-amino-acid cation residue derived from N-terminal L-phenylalanyl-L-alpha-amino acid residue; major species at pH 7.3.


name: N-terminal L-arginyl-L-alpha-amino acid(2+) residue

description: An alpha-amino-acid cation residue derived from N-terminal L-arginyl-L-alpha-amino acid residue; major species at pH 7.3.


long-chain alkane

Any alkane having a chain length of at least 13 carbon atoms.


(R)-3-phosphomevalonic acid

A carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3.


(trifluoromethyl)benzenes

An organofluorine compound that is (trifluoromethyl)benzene and derivatives arising from substitution of one or more of the phenyl hydrogens.


A cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3.


PENDIMETHALIN

A member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds.


pramocaine

A member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group.