mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is a conjugate acid of peonidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1</smiles> is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
The molecule <smiles>COC1=CC=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2</smiles> is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has a role as a plant metabolite.
The molecule <smiles>OC=1C(\C=N\C2=CC=C(NC(=O)C)C=C2)=CC=CC1</smiles> is 4'-(salicylideneamino)acetanilide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6S,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-glutamic acid. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1N)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N</smiles> is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.
The molecule <smiles>P</smiles> is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide.
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=CC3)OC)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; 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 <smiles>[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)O)O)O</smiles> is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has a role as a bacterial xenobiotic metabolite. It is an aldarolactone and a carbohydrate acid. It derives from a galactaric acid. It is a conjugate acid of a D-galactaro-1,5-lactone(1-).
The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@H](CC5)CO)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.
The molecule <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2</smiles> 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 <smiles>N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O</smiles> 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 <smiles>C1=CC(=CC(=C1)O)C(=O)NCC(=O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-])O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O</smiles> 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 <smiles>C(CN)COCCOCCOCCCNC(=O)CCC(=O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>COC(=O)CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> 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 <smiles>CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O</smiles> 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 <smiles>N1C(N=C2C(C1=O)=NC(=CN2CCCCO)C)=O</smiles> 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 <smiles>O1C(C1C/C=C\C/C=C\CCCCCCC(O)=O)CCCCC</smiles> 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 <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-40813. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O</smiles> 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 <smiles>C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> 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 <smiles>C=1(C=CC=C(C1O)O)CCC</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)O)O)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>C[C@]1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O</smiles> 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 <smiles>CCC(CO)O</smiles> 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 <smiles>C=12C(=CC=CC1)N(C=C2C[C@@H](C(C(C)C)=O)O)C</smiles> 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 <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> 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 <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C</smiles> 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 <smiles>C1=CC=C(C(=C1)CCC(=O)O)C(F)(F)F</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>C(C(C(=O)[O-])O)(C(=O)O)O</smiles> 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 <smiles>C([C@@H](C(=O)NCC(=O)O)N)C(=O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O</smiles> 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 <smiles>OC(=O)CCCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is 16Z-pentacosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>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</smiles> is Penicianstinoid A. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> is LSM-40814. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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</smiles> 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 <smiles>O=C(OC)C=1OC(/C(=C/CO)/C)=CC1</smiles> is Asperfuran A. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC1=C(NN=C1)C(=O)O</smiles> 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 <smiles>CCC#CC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC=C</smiles> 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 <smiles>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</smiles> 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 <smiles>C[NH+]1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]</smiles> 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 <smiles>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</smiles> 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 .