anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-).
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.
The molecule [H][C@]12CC\C(C)=C\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 [H][C@]12CC\C(C)=C\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 is (1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+] is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human).
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is an amino pentasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and  alpha-D-mannopyranosyl residues respectively. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide , carbohydrates and carbohydrate derivatives .
The molecule CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 is marmesin.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as psoralens .
The molecule [H][C@]12CC\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 [H][C@]12CC\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 is rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside.
The molecule [C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O)C(=O)[O-])O)O is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].
The molecule Cc1ccc(cc1)S([O-])(=O)=O Cc1ccc(cc1)S([O-])(=O)=O is an  arenesulfonate oxoanion that is the conjugate base of toluene-4-sulfonic acid. It is also related to or classified as arenesulfonate oxoanion .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(NC1=CC=C(C=C1)C=O)C O=C(NC1=CC=C(C=C1)C=O)C is 4-Acetamidobenzaldehyde. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C is N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCC(=O)[O-])O)O)O)N is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose.
The molecule [H][C@]12CC\C(C)=C\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 [H][C@]12CC\C(C)=C\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2 is (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C(CCCO)CC/C=C/C(=O)O is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule S1C2=C(N(C=O)C)C(=O)NC2=CSC1 S1C2=C(N(C=O)C)C(=O)NC2=CSC1 is Pyrroloformamide C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.
The molecule [O-]C(=O)c1ccc(Cl)c(Cl)c1 [O-]C(=O)c1ccc(Cl)c(Cl)c1 is A chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .
The molecule CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).
The molecule CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine.
The molecule [H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O [H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O is (1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene. It has the role of metabolite . It is also related to or classified as carboxylic ester  .
The molecule CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2 is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl.
The molecule CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O is A tripeptide composed of L-tyrosine, L-isoleucine, and L-leucine joined in sequence by peptide linkages. Its functional parent is L-leucine . Its functional parent is L-isoleucine . Its functional parent is L-tyrosine . It is also related to or classified as tripeptide  .
The molecule C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F is N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines .
The molecule CSCCC(=O)C(\[O-])=C\O CSCCC(=O)C(\[O-])=C\O is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is also related to or classified as organic anion .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=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 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. It derives from a 15-methylhexadecasphing-4-enine.
The molecule C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)[O-])C(=O)O)CCC7 is an X-rhodamine compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
The molecule COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium.
The molecule [H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2 [H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2 is Monocerin. It has the role of metabolite . It is also related to or classified as hydroxybenzoic acid .
The molecule O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C O(C=1C=C2[C@@]3([C@@](CCC2=CC1C(C)C)(C(=C(CC3)C(O)=O)C)[H])C)C is A tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has the role of plant metabolite . It is also related to or classified as aromatic ether , alpha,beta-unsaturated monocarboxylic acid , tricyclic diterpenoid .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C is 1-[(4S,7R,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1ccc(OC)c(c1)C(O)CN COc1ccc(OC)c(c1)C(O)CN is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has the role of sympathomimetic agent . It has the role of alpha-adrenergic agonist . It has the role of vasoconstrictor agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , primary amino compound .
The molecule C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=C/C(=O)[O-])\\C(=O)O is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+).
The molecule C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.
The molecule C1=CC=C(C(=C1)[N+](=O)[O-])O is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.
The molecule O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt .
The molecule CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)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 glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide).
The molecule O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It is also related to or classified as organic nitrate salt .
The molecule C[C@H]1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.
The molecule CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .
The molecule CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox.
The molecule O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of mugineate(2-) . It is a conjugate acid of mugineate(1-) . It is also related to or classified as mugineic acids .
The molecule CCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid.
The molecule C(CC(=O)C(=O)O)CN=C(N)N is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.
The molecule C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4 is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor.
The molecule Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has S) configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole  .
The molecule C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has the role of xenobiotic metabolite . It has the role of xenoestrogen . Its functional parent is benzyl alcohol . It is also related to or classified as phthalic acid monoester .
The molecule CC(C)C[C@H](C(=O)O)O is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.
The molecule Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 is A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has R configuration. It is also related to or classified as 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole  .
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)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.OS(=O)(=O)O is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+).
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C is N-[(4S,7R,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4 O1[C@@H]([C@@]2([C@@]([C@H](OC2)C3=CC(OC)=C(O)C=C3)(C1)[H])[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4 is (+)-Pinoresinol 4-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C is 1-(3,5-dichlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CCC(=O)C4)C is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.
The molecule CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O CCCCCC(=O)\C=C\C=C\CCCCCCCC(O)=O is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has the role of metabolite . It is also related to or classified as 13-oxo-9,11-octadecadienoic acid  . It is also related to or classified as oxo fatty acid .
The molecule CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester.
The molecule CCCCC/C=C\\C/C=C\\CCNS(=O)(=O)O is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate.
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O is A polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as oxooctadecadienoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite.
The molecule C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+] is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.