anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])O[C@@H]5[C@@H]([C@H]([C@H](CO5)[NH3+])O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion and a lipid IVA oxoanion. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA.
The molecule CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)[O-])/C(=C3[O-])C(=O)OC)C is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.
The molecule [N-]=O is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion.
The molecule C1CC=NC1 C1CC=NC1 is 1-pyrroline. It is also related to or classified as pyrroline  . It is also related to or classified as imine  .
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)[O-])[NH3+] is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin.
The molecule C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3 is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.
The molecule ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1 ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1 is Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-. It is also related to or classified as medium-chain fatty acid  .
The molecule [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O [NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O is A peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule C[C@H](C(=O)N[C@H](C)C(=O)O[C@@H](CO)COP(=O)(O)O)N is a poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit. It is a conjugate acid of a D-alanyl-L-alanyl poly(glycerol phosphate)(1-).
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O is A glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. Its functional parent is glucobrassicanapin(1-) . It is also related to or classified as hydroxy-alkenylglucosinolate .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=C is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of gluconapin(1-) . It is also related to or classified as alkenylglucosinolic acid  .
The molecule CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3] is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).
The molecule CC(C)([C@H](C(=O)[O-])N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.
The molecule [H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O [H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. 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 vitamin B6 phosphate anion .
The molecule CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
The molecule CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. It is an oxabicycloalkane, an ether and a cineole.
The molecule CC1(O)C(O)NC(=O)NC1=O CC1(O)C(O)NC(=O)NC1=O is thymine glycol. Its functional parent is thymine . It is also related to or classified as hydroxypyrimidine .
The molecule CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. Its functional parent is isobutylglucosinolate . It is also related to or classified as hydroxy-alkylglucosinolate .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C is LSM-40827. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O is A galactonate compound having D-configuration. It has the role of human metabolite . It is also related to or classified as galactonate .
The molecule N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O N1C2=CC(O)=C(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=C2C[C@H]1C(=O)O is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is leucodopachrome . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as phenols  . It is also related to or classified as indolyl carbohydrate , indolyl carboxylic acid .
The molecule CC(=O)OC1=CC=C(C=C1)CCC(=O)O is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester.
The molecule CC(C)[C@@H](C(=O)[O-])O is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate.
The molecule NC(CCC(O)=O)CC(O)=O NC(CCC(O)=O)CC(O)=O is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. Its functional parent is adipic acid . It is also related to or classified as beta-amino acid , gamma-amino acid , amino dicarboxylic acid .
The molecule COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a tangeretin.
The molecule OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O is N-arachidonoyl-3-hydroxy-gamma-aminobutyric acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid.
The molecule COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide.
The molecule C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O C/C(=C\CC\C(\C)=C\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O is A class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is yanuthone K .  It is also related to or classified as tertiary amine  . It is also related to or classified as acetate ester  . It is also related to or classified as class I yanuthone .
The molecule OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O is A hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. Its functional parent is glucobrassicanapin . It is a conjugate acid of gluconapoleiferin(1-) . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-alkenylglucosinolic acid .
The molecule O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2OC3=CC(=CC=C3NC2=O)OC is A beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is HBOA . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , benzoxazine , monosaccharide derivative .
The molecule CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-] is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.
The molecule CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-] is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine.
The molecule COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O is A C-nitro compound that is  4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4. It has the role of acaricide . It has the role of agrochemical . It has the role of antifungal agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of genotoxin . It has the role of environmental contaminant . Its functional parent is 4-nitrophenol . It is also related to or classified as organothiophosphate insecticide , C-nitro compound , organic thiophosphate .
The molecule CCSCC1=CC=CC=C1OC(=O)NC is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.
The molecule O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C is O-t-butyl-l-threonine methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule [C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C [C@@]12([C@@]3(C=C4C([C@H]([C@@]1(C[C@@]5([C@@]6(C2=C([C@@H](O[C@@]6(OC5=O)[H])C)O3)O)C)[H])C)=CC(OC4(C)C)=O)[H])C is published in DOI:10.1016/S0040-4039(00)88109-5. It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic terpene ketone , terpene lactone , organic heteropolycyclic compound , meroterpenoid .
The molecule [Ti]=O [Ti]=O is A titanium oxide containing approximately equal numbers of titanium and oxygen ions. It is also related to or classified as titanium oxides .
The molecule CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2=CC=CC=C2 is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil.
The molecule C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has the role of mouse metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C is 2alpha,19beta-dihydroxyisomotiol. It has the role of fungal metabolite . It is also related to or classified as triterpenoid  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)[NH3+])O is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.
The molecule ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(O)C=C5C)C=C1OC)=O ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(O)C=C5C)C=C1OC)=O is Naphthacemycin A4. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C is Naringin dihydrochalcone. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino trisaccharide comprising alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-glucose residues linked sequentially (2->6) and (1->3). A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end glucose residue. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine.
The molecule O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C(OC(=O)C)(C)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C O=C1C=C2[C@@]3(OC[C@@]([C@H]1O3)(OC(=O)C(OC(=O)C)(C)C)C)CC[C@]4([C@@]2(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C is Asperindole D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O N(C(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as N-acylsphingosine 1-phosphate  .
The molecule C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C/C(=N/OCC(=O)NCCC5=CN=CN5)/CC[C@]34C is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
The molecule CCOC(=O)C(O)c1ccccc1 CCOC(=O)C(O)c1ccccc1 is the ethyl ester of mandelic acid. Its functional parent is mandelic acid . It is also related to or classified as ethyl ester  . It is also related to or classified as secondary alcohol  .
The molecule C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4 is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine.
The molecule [O-]C(=O)C1=CC(Cl)=CC(Cl)=C1 [O-]C(=O)C1=CC(Cl)=CC(Cl)=C1 is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,5-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-).
The molecule CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C is an alkylglucosinolate that is the conjugate base of glucocapparin. It is also related to or classified as alkylglucosinolate .
The molecule COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4 COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4 is N-[[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=CC(=C(C=C1N)C)N is a primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has a role as an allergen. It derives from a hydride of a p-xylene.
The molecule [H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O [H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O is A 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid. It is also related to or classified as 2-keto-xylose .
The molecule C(COP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)N)OC5[C@@H]([C@@H](C([C@H]([C@@H]5O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)N is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.