anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1(C(C1C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C=C\\C(F)(F)F)C is a carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a tetrafluorobenzene and a member of cyclopropanes.
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is A member of the class of  dihydroisocoumarins that is  hydrangenol attached to a  3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is hydrangenol . It is also related to or classified as phenols  . It is also related to or classified as disaccharide derivative , dihydroisocoumarins .
The molecule C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.
The molecule C1=CC=C2C(=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid.
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid.
The molecule CC(CC(C(=O)O)N)N is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate.
The molecule O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](OC[C@H]2O)O is A glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is beta-D-xylose . It is also related to or classified as glycosylxylose .
The molecule CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O is Julocrotine. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .
The molecule [H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O [H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O is 5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid. Its functional parent is oxalic acid . Its functional parent is picolinic acid . It is a conjugate acid of 5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate . It is also related to or classified as dihydroxypyridine .
The molecule C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.
The molecule O1[SiH]2O[SiH]3O[SiH]4O[SiH]1O[SiH]5O[SiH](O2)O[SiH]6O[SiH](O5)O[SiH](O4)O[SiH](O3)O6 is a silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms.
The molecule CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
The molecule CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1 CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1 is 5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetate ester  . It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .
The molecule C1=CN=CC=C1C(=O)NN is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.
The molecule C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)[O-])[NH3+] is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.
The molecule [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O is arthrobotrisin C. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position.  It is also related to or classified as oligosaccharide  . It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .
The molecule O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC=3C(O)=CC=CC3)C=C(O)C=C2)C(O)=O is 3,4,5-trihydroxy-6-{4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O O1C(C(O)C(O)C(O)C1OC=2C=C(C=CC2)C(=O)/C=C/C3=CC=CC=C3)C(O)=O is 3,4,5-trihydroxy-6-{3-[(2E)-3-phenylprop-2-enoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CSCCCC[C@@H](C(=O)[O-])[NH3+] is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine.
The molecule [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)[C@@H](O)C\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O is arthrobotrisin B. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[As](C)C is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of an arsane.
The molecule C=C1[C@H](COC1=O)O is a member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer) It has a role as a plant metabolite, an antifungal agent and an antibacterial agent. It is a butan-4-olide, an enoate ester and a secondary alcohol.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.
The molecule C1CNC[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CCNC4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O is 2,3,5-trichloromaleylacetic acid. Its functional parent is 2-hexenedioic acid .  It is also related to or classified as organochlorine compound  . It is also related to or classified as oxo dicarboxylic acid .
The molecule [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.[Ca+2] is a hydrate that is the tetrahydrate form of cadmium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate.
The molecule [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O [H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O is arthrobotrisin A. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1(=NC(=NC(=N1)N)N)N is a trimer of cyanamide, with a 1,3,5-triazine skeleton. It has a role as a xenobiotic metabolite. It derives from a cyanamide. It is a conjugate base of a melamine(1+).
The molecule C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])OC is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-] is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O)O is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is an amino disaccharide and a member of acetamides.
The molecule CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
The molecule CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.
The molecule [H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2 [H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2 is Nobilisitine A. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule C1CCC(CC1)NS(=O)(=O)O is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.
The molecule CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-] is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside.
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O is A  monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has the role of platelet aggregation inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as lactol  .    It is also related to or classified as 4-hydroxybenzoate ester  . It is also related to or classified as bridged compound , O-acyl carbohydrate , cyclic acetal , monoterpene glycoside .
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
The molecule C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)O)N is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion.
The molecule COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O is Metachromin W. It has the role of metabolite .  It is also related to or classified as enol ether  . It is also related to or classified as 1,4-naphthoquinones .
The molecule CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.
The molecule CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin.
The molecule C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 is an aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has a role as a flame retardant and a plasticiser. It derives from a phenol.
The molecule C\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O C\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O is Metachromin V. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule OCCC#Cc1ccc(s1)-c1cccs1 OCCC#Cc1ccc(s1)-c1cccs1 is 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .
The molecule CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 is 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as acetylenic compound  . It is also related to or classified as 2,2'-bithiophenes .
The molecule C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine.
The molecule CC(=O)O[C@@H]1C[C@H](C[C@]23[C@@H]1[C@@]4(CCCC([C@H]4[C@@H]2O)(C)C)COC3=O)C(=C)C=O is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.
The molecule N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O is 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde. It is a conjugate acid of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) . It is also related to or classified as (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.
The molecule OSS[O-] is a sulfur oxoanion and an inorganic disulfide. It is a conjugate base of a disulfanediol. It is a conjugate acid of a disulfanediolate(2-).
The molecule COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12 COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12 is Metachromin U. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O)O is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C is Kaempferol 3-(6G-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-).
The molecule CC(=O)[O-] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.