anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.
The molecule [O-]S([O-])(=O)=O [O-]S([O-])(=O)=O is A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as sulfur oxoanion , sulfur oxide , divalent inorganic anion , inorganic anion .
The molecule C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.
The molecule CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxolauric acid and a lauroyl-CoA. It is a conjugate acid of a 3-oxolauroyl-CoA(4-).
The molecule [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O is the O-diphospho derivative of terpentedienol. It is a conjugate acid of terpentedienyl diphosphate(3-) . It is also related to or classified as octahydronaphthalenes , diterpenyl phosphate .
The molecule O(C1=CC(CC(O)=O)=CC(O)=C1O)C O(C1=CC(CC(O)=O)=CC(O)=C1O)C is 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O is 3-phosphoshikimic acid. It has the role of Escherichia coli metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 3-phosphonatoshikimate(3-) . It is also related to or classified as phosphoshikimic acid .
The molecule C(=C/Cl)\\C(=O)O is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate.
The molecule [O-]C(=O)C(=O)COP([O-])([O-])=O [O-]C(=O)C(=O)COP([O-])([O-])=O is A carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is pyruvate . It is also related to or classified as carboxyalkyl phosphate oxoanion .
The molecule C[C@@H](C1=CC=C(C=C1)N2CCCC2=O)C(=O)NC3=NNC(=C3)C4CC4 is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide.
The molecule C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3 C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3 is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene.
The molecule [O-]C(=O)C(=O)CP([O-])([O-])=O [O-]C(=O)C(=O)CP([O-])([O-])=O is A triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. Its functional parent is pyruvate . Its functional parent is phosphonate(2-) . It is also related to or classified as monocarboxylic acid anion  .
The molecule COC1=CC2=C(C=C1)NC=C2/C=C\\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.
The molecule CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-).
The molecule O(C=1C=C(CC(=O)C(O)=O)C=CC1)C O(C=1C=C(CC(=O)C(O)=O)C=CC1)C is 3-(3-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .
The molecule [H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O [H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O is terpentecin.  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as octahydronaphthalenes , carbocyclic antibiotic .
The molecule CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O is a ribose monophosphate and a thioribose phosphate. It has a role as a mouse metabolite. It derives from a D-ribose. It is a conjugate acid of a S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-).
The molecule C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3 C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3 is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O is a monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
The molecule O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .
The molecule C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.
The molecule C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene.
The molecule CCCC(C(O)C([O-])=O)C([O-])=O CCCC(C(O)C([O-])=O)C([O-])=O is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 2-hydroxy carboxylate  .
The molecule CNC1=CC=CC=C1C(=O)O is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite. It derives from an anthranilic acid. It is a conjugate acid of a N-methylanthranilate.
The molecule COC(=O)OC is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4℃, b.p. 90℃) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.
The molecule CSCC[C@H]1C(=O)NC(=O)N1 is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.
The molecule COC1=C(C=C(C=C1)C[C@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)O)O is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.
The molecule N[C@@H](CS(O)=O)C(O)=O N[C@@H](CS(O)=O)C(O)=O is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has the role of metabotropic glutamate receptor agonist . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3-sulfino-L-alanine(1-) . It is also related to or classified as organosulfinic acid  . It is also related to or classified as S-substituted L-cysteine  .
The molecule [C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid.
The molecule [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21 is A 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is estrone . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  .   It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , alicyclic ketone , 3-hydroxy steroid .
The molecule [S-][H] [S-][H] is hydrosulfide. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of sulfide(2-) . It is also related to or classified as sulfur hydride .
The molecule C(C(CO)O)C(CO)O is a tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It derives from a hydride of a pentane.
The molecule CO/C=C(\\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC is 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 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O is A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has the role of metabolite . It has the role of platelet aggregation inhibitor . Its functional parent is myricetin . It is a conjugate acid of syringetin(1-) . It is also related to or classified as 3',5'-dimethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as dimethoxyflavone .
The molecule [O][O-] [O][O-] is superoxide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as diatomic oxygen , inorganic radical anion , oxygen radical , reactive oxygen species .
The molecule C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
The molecule O[C@@H](CS(O)(=O)=O)C(O)=O O[C@@H](CS(O)(=O)=O)C(O)=O is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of (R)-3-sulfolactate . It is also related to or classified as 3-sulfolactic acid  .
The molecule C(CS(=O)(=O)O)O is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
The molecule CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It derives from a 2,6-dibromophenol.
The molecule CC(O)CCC=C(C)C CC(O)CCC=C(C)C is sulcatol. It has the role of pheromone . It is also related to or classified as secondary alcohol  .
The molecule COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O is A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has the role of metabolite . Its functional parent is demethylsulochrin . It is a conjugate acid of sulochrin(1-) .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as benzophenones .
The molecule CC[C@@H](/C=C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO)OO is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.
The molecule C/C=C\\1/CN2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16R)-deshydroxymethyl-stemmadenine(1+).
The molecule OC(=O)C(=O)CS(O)(=O)=O OC(=O)C(=O)CS(O)(=O)=O is A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has the role of mouse metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-sulfonatopyruvate(2-) . It is also related to or classified as carboxyalkanesulfonic acid .
The molecule C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O)[NH3+] is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol.
The molecule NC(=O)NCCC([O-])=O NC(=O)NCCC([O-])=O is A monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,11R)-11-hydroxydodec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#19 and a (2E,11R)-11-hydroxydodec-2-enoic acid.
The molecule C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
The molecule C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2 is 3-oxo-5beta-cholanic acid. It is a conjugate acid of 3-oxo-5beta-cholanate . It is also related to or classified as oxo-5beta-cholanic acid .
The molecule NC(=O)NCCC(O)=O NC(=O)NCCC(O)=O is A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is propionic acid . It is a conjugate acid of N-carbamoyl-beta-alaninate . It is also related to or classified as beta-alanine derivative .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O is 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as oxo-5beta-cholanic acid .
The molecule O.[O-]S(=O)(=O)[O-].[Mn+2] is a hydrate that is the monohydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).
The molecule CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(C)C)C O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(C)C)C is BE-43547-A1. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CC(C)[C@@H](C(=O)[O-])N is the L-enantiomer of valinate. It has a role as a plant metabolite. It is a valinate and a L-alpha-amino acid anion. It is a conjugate base of a L-valine. It is an enantiomer of a D-valinate.