anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-).
The molecule C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-).
The molecule C/C=C/CCCCCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14E)-hexadecenoyl-CoA.
The molecule CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2 CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2 is (7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is also related to or classified as selenocystathionine  .
The molecule C1=CC(=CC(=C1)O)C(=O)NCC(=O)O is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It derives from a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate. It is a conjugate base of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-dipalmitoyl-sn-glycerol.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3 is N-[(5R,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other.
The molecule C(CN)COCCOCCOCCCNC(=O)CCC(=O)O is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound.
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO is A linear tetrasaccharide comprising three successive D-galactosyl residues and a D-glucosyl residue at the reducing end joined by sequential alpha-(1->3)-, alpha-(1->4)- and beta-(1->4)-linkages. It is also related to or classified as tetrasaccharide  .
The molecule OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite . Its functional parent is pelargonidin . It is a conjugate acid of pelargonidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanidin glycoside .
The molecule CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC is a member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. It has a role as a nonstructural protein 5A inhibitor and an antiviral drug. It is a member of biphenyls, a member of imidazoles, a carbamate ester, a carboxamide and a valine derivative. It is a conjugate base of a daclatasvir(2+).
The molecule COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester.
The molecule CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as an anti-estrogen, an antifungal agent and a phytoalexin.
The molecule N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O is A pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine . It is also related to or classified as pteridines .
The molecule O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC is 8,11-tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, (8z,11z)-. It is also related to or classified as long-chain fatty acid  .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 is LSM-40813. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O is a deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It derives from a D-glucose. It is a conjugate acid of a 2-deoxy-D-glucose 6-phosphate(2-).
The molecule C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O is a pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has a role as a toxin and a fungal metabolite. It is a pyridine nucleoside, an imine and a pyridinemonocarboxylic acid. It derives from a D-ribosylnicotinic acid.
The molecule C=1(C=CC=C(C1O)O)CCC C=1(C=CC=C(C1O)O)CCC is A member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as catechols  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC)O is a glycosylceramide in which the glycosyl moiety is alpha-D-galactose and the ceramide is N-(hexacosanoyl)-11,12-methylene-C22-sphinganine. It is a glycosylceramide, a cerebroside and a galactolipid.
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
The molecule C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .
The molecule C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)O)O)O is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of L-galactonic acid It has a role as a marine metabolite. It is an anhydrohexose and a carbohydrate acid. It derives from a L-galactonic acid.
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)O)O)O)N.O[V](=O)(O)O is a vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. It derives from an ADP.
The molecule C[C@]1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is a member of phenols, a tertiary alcohol, a cyclic ketone and an angucycline antibiotic.
The molecule CCC(CO)O is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a butanediol and a glycol. It derives from a hydride of a butane.
The molecule C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C is xenocyloin G. Its functional parent is xenocyloin A . It is also related to or classified as xenocyloin  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as methylindole  .
The molecule CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(S)-DiHETE.
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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 C1=CC=C(C(=C1)CCC(=O)O)C(F)(F)F is a monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. It is a monocarboxylic acid and a member of (trifluoromethyl)benzenes. It derives from a propionic acid.
The molecule C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=C4)[O-])O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin.
The molecule C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O is a natural product found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule C(C(C(=O)[O-])O)(C(=O)O)O is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.
The molecule C([C@@H](C(=O)NCC(=O)O)N)C(=O)O is a dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a glycine.
The molecule CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)OC)O)O)O)O is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose.
The molecule C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of pelargonidin; major species at pH 7.3. It is also related to or classified as anthocyanidin betaine  . It is also related to or classified as organic anion .
The molecule OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC is 16Z-pentacosenoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)/C(=C/C)/C)C(=O)O[C@@H]5C)=O)C=C1)(C)C O=C1OC([C@@]2(C(=C)[C@]34O[C@@]56C(=O)O[C@@]([C@H]3OC(=O)C)(C)C([C@@]6([C@@]4(C)[C@@H](C2)OC(=O)/C(=C/C)/C)C(=O)O[C@@H]5C)=O)C=C1)(C)C is Penicianstinoid A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F is N-cyclopropyl-2,6-difluoro-N-(2-pyridinylmethyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGA2-S-glutathione conjugate.
The molecule [Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C [Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .
The molecule CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C is LSM-40814. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C)O is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an organic disulfide and a macrocyclic lactone.
The molecule O=C(OC)C=1OC(/C(=C/CO)/C)=CC1 O=C(OC)C=1OC(/C(=C/CO)/C)=CC1 is Asperfuran A. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .
The molecule CC1=C(NN=C1)C(=O)O is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
The molecule CCC#CC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC=C is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)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=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C is 1-(2-methoxyphenyl)-3-[(4R,7S,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 C[NH+]1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-] is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a cholinergic antagonist and a H1-receptor antagonist. It contains a diphenylpyraline.
The molecule OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite . Its functional parent is delphinidin . It is a conjugate acid of delphinidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  .
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1CC=NC(C1)C(=O)O is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C is 4-chloro-N-[(4R,7S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC[C@H](CCCC2)O)O is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.
The molecule C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-40815. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O is A thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond.  It is also related to or classified as thromboxanes B  . It is also related to or classified as monocarboxylic acid .
The molecule C1[C@@H](CN[C@@H]1C(=O)O)O is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion.
The molecule COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)[O-])OC)OC is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalnigrein.
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1C[NH2+][C@@H]([C@H]1O)C(=O)[O-] is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.
The molecule C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine .
The molecule CCCCCCCCCC#C is a terminal acetylenic compound that is undecane carrying a triple bond at position1. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne.