anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(=[N-])=[N-] is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide.
The molecule COC1=C(C(=NC(=C1)CO)C2=CC=CC=N2)OC is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at positions 3 and 4 by methoxy groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a monohydroxypyridine and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)=O C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)=O is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O is an all-trans-polyprenyl diphosphate composed from seven isoprenyl units. It is a conjugate acid of all-trans-heptaprenyl diphosphate(3-) . It is also related to or classified as heptaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .
The molecule COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
The molecule COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.
The molecule C1CN2CCN1CC2 C1CN2CCN1CC2 is an organic heterobicylic compound that is piperazine with an ethane-1,2-diyl group forming a bridge between N1 and N4. It is typically used as a catalyst in polymerization reactions. It has the role of antioxidant . It has the role of reagent . It has the role of catalyst . It is also related to or classified as diamine  . It is also related to or classified as bridged compound , saturated organic heterobicyclic parent , tertiary amino compound .
The molecule COC1=CC(=CC(=C1O)O)C(=O)O is a member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. It is a member of catechols and a member of benzoic acids. It derives from a gallic acid. It is a conjugate acid of a 3-O-methylgallate.
The molecule CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1 CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1 is 9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile. It is also related to or classified as nitrile  . It is also related to or classified as aminopurine , N-methylpiperazine , N-alkylpiperazine .
The molecule CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C is a cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has a role as an antineoplastic agent, an insecticide and a fungal metabolite.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-).
The molecule COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has a role as a nicotinic acid adenine dinucleotide phosphate receptor antagonist. It is a member of beta-carbolines, an alpha-amino acid, a monomethoxybenzene, a member of monofluorobenzenes and a N-arylpiperazine.
The molecule N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O is the 3-(uracil-1-yl) derivative of L-alanine. Its functional parent is uracil . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-] is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen.
The molecule CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)[O-])O is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE.
The molecule CC(C)C(C(O)C([O-])=O)C([O-])=O CC(C)C(C(O)C([O-])=O)C([O-])=O is A dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)NC(=O)C)O is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and linoleoyl respectively. It derives from a N-acetylsphingosine and a linoleic acid.
The molecule COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1 is A member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is also related to or classified as ether  . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic amine , bipyridines , secondary amino compound .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O is A nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite .   It is also related to or classified as nucleoside  . It is also related to or classified as pyrimidinemonocarboxylic acid , uridines .
The molecule C(CCCCCCCCCC)CCCCC(N[C@H](C([O-])=O)O)=O C(CCCCCCCCCC)CCCCC(N[C@H](C([O-])=O)O)=O is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is also related to or classified as N-acyl-(2S)-hydroxyglycinate  . It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-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 CCCCCCCCC(C)CC(=O)CC1=CC(=CC(=O)O1)O is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)[O-])CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C is a 21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate. It is a conjugate base of a 21-hydroxypregnenolone disulfate.
The molecule COc1c2OCOc2cc2c(OC)c3ccoc3nc12 COc1c2OCOc2cc2c(OC)c3ccoc3nc12 is Flindersiamine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule COc1cc(ccc1O)[C@@H](O)[C@@H](O)CO COc1cc(ccc1O)[C@@H](O)[C@@H](O)CO is the  (-)-(7R,8S)-stereoisomer of  guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite . It is also related to or classified as guaiacylglycerol  .
The molecule CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=NOC(=C3)C)C4=CC=CC=C4 CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=NOC(=C3)C)C4=CC=CC=C4 is N-(5-methyl-3-isoxazolyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F is a member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has a role as a LIM kinase inhibitor. It is a member of pyrazoles, a member of 1,3-thiazoles, a dichlorobenzene, an organofluorine compound and a secondary carboxamide.
The molecule C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.
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\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
The molecule S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O S(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)(O)(=O)=O is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine 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 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1 is 3alpha(S)-strictosidine. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as methyl ester  . It is also related to or classified as alkaloid ester , indole alkaloid .
The molecule C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)(C)C C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)(C)C is A retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has the role of human metabolite . Its functional parent is all-trans-retinoic acid . It is a conjugate acid of 1-O-(all-trans-retinoyl)-beta-D-glucuronate . It is also related to or classified as retinoid  . It is also related to or classified as glucuronic acids .
The molecule C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin decasaccharide, an amino decasaccharide and an oligosaccharide sulfate.
The molecule C1=CC(=C(C=C1C(C(=O)O)O)O)O is a catechol that is the 3,4-dihydroxy derivative of mandelic acid; a metabolite of L-dopa. It has a role as an antioxidant, a drug metabolite, a human metabolite and a mouse metabolite. It is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a mandelic acid. It is a conjugate acid of a 3,4-dihydroxymandelate.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCO is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid.
The molecule CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an acaricide. It is an acetate ester and a member of 1,4-naphthoquinones.
The molecule CC[C@@H](C)[C@H]([NH3+])C([O-])=O CC[C@@H](C)[C@H]([NH3+])C([O-])=O is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC is a monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of hydroxyisoflavans, a methoxyisoflavan and a monosaccharide derivative. It derives from a hydride of a (R)-isoflavan.
The molecule NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of xanthommatin(1-) . It is also related to or classified as xanthommatins .
The molecule CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH+](C)C)O)O is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline.
The molecule C(CC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.[Na+].[Na+] is a hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has a role as a nutraceutical. It contains a sodium succinate (anhydrous).
The molecule O=C1C=2C3=C(C(O)=CC(=C3C(O)=CC2O)C)C([C@@]1(O)CC(=O)C)=O O=C1C=2C3=C(C(O)=CC(=C3C(O)=CC2O)C)C([C@@]1(O)CC(=O)C)=O is 9-demethyl FR-901235. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .
The molecule CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O is a dihydroxydocosahexaenoate that is the conjugate base of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid.
The molecule C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O C1=2C(C=C(OC1=CC(=CC2O)O)C=3C=C(OC)C(=C(C3)OC)O[C@H]([C@@H](C4=CC(OC)=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dimethoxyflavone , polyphenol , dihydroxyflavone , monosaccharide derivative .
The molecule CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is A trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position. It is also related to or classified as trehalose monomycolate , monoacyl alpha,alpha-trehalose .
The molecule CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-).
The molecule CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)C)CCC(=O)[O-])C)CCC(=O)[O-])CCC(=O)[O-])C is tetracarboxylate anion of coproporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coproporphyrinogen III.
The molecule C(C(CC=1NC=NC1)=O)(O)=O C(C(CC=1NC=NC1)=O)(O)=O is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-(imidazol-5-yl)pyruvate . It is also related to or classified as imidazoles , monocarboxylic acid , oxo carboxylic acid .
The molecule CC(C)C(=O)O is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a fatty acid 4:0. It is a conjugate acid of an isobutyrate.
The molecule N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O is the L-enantiomer of thyroxine. It has the role of antithyroid drug . It has the role of thyroid hormone . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of L-thyroxine(1-) . It is also related to or classified as thyroxine  .   It is also related to or classified as iodophenol  . It is also related to or classified as 2-halophenol  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .