mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=O)C(CC1)C(C)C</smiles> is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.
The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.O.[Na+]</smiles> is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium.
The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41009. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
The molecule <smiles>CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC</smiles> is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.
The molecule <smiles>C(=O)([C@H]1NCCC1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC(=O)O</smiles> is A tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-isoleucine. Its functional parent is L-proline. It is also related to or classified as tripeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)NC(=O)C)O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides, a glycoside and a glucosamine oligosaccharide. It derives from a N-acetyl-D-glucosaminitol.
The molecule <smiles>C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO</smiles> is A germacranolide isolated from Laurus nobilis L. It has the role of metabolite. It is also related to or classified as peroxol . It is also related to or classified as germacranolide.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is a UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of an UDP-alpha-D-glucuronate(3-).
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)CO</smiles> is a member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is a member of phylloquinones and a primary alcohol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCCN(C)C)N=N2)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9R)-6-[(2R)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a benzoate ester.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)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]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O</smiles> is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate.
The molecule <smiles>C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O</smiles> is N(6)-(3-O-phospho-D-ribulosyl)-L-lysinium zwitterion. Its functional parent is L-lysinium(1+). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope.
The molecule <smiles>CCCCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\O/C=C/CCCCCCC(=O)[O-]</smiles> is a oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion, a long-chain fatty acid anion, an oxa fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colnelenic acid.
The molecule <smiles>Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. Its functional parent is (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid. It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as 2-nitrophenols.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1CO)[N+](=O)[O-]</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.
The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(C)C</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as isobutyryl. It is also related to or classified as 2-acylphloroglucinol .
The molecule <smiles>C=C(C(=O)[O-])O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)([O-])[O-])C(=O)[O-]</smiles> is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](CC(=O)[O-])(C(=O)[O-])O)O</smiles> is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-citryl-CoA.
The molecule <smiles>C1=CC=C(C(=C1)CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has a role as a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite, a human xenobiotic metabolite and a plant metabolite. It derives from a propionate. It is a conjugate base of a 3-(2-hydroxyphenyl)propanoic acid.
The molecule <smiles>[H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> is A steroid alkaloid that is 5alpha-pregnane substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21. 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 plant metabolite.   It is also related to or classified as aza-steroid . It is also related to or classified as acetamides, steroid alkaloid, tertiary amino compound.
The molecule <smiles>Cl.CN(CCCl)CCCl</smiles> is the hydrochloride salt of mechlorethamine. It has the role of antineoplastic agent. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. 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)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. It is a N-acyl-L-arginine and a member of benzamides. It derives from a benzoic acid. It is an enantiomer of a N-benzoyl-D-arginine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)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-methylcarbamic acid 1-naphthalenyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCOC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=C4C=CC(OC4=C3)(C)C)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite.
The molecule <smiles>II</smiles> is molecule comprising two covalently bonded iodine atoms with overall zero charge.. It has the role of nutrient. It is also related to or classified as diatomic iodine.
The molecule <smiles>CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)OC</smiles> is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin and a member of phenols.
The molecule <smiles>COC1=CC(=CC(=C1O)O)[C@H](CC2=CC=C(C=C2)O)OC</smiles> is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a diphenylethane, a member of catechols and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
The molecule <smiles>NCCC(N)=O</smiles> is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is also related to or classified as amino acid amide.
The molecule <smiles>CC/C=C\\CCCCC=O</smiles> is a monounsaturated fatty aldehyde that is (3Z)-non-3-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an olefinic compound and a medium-chain fatty aldehyde.
The molecule <smiles>CC1=C(C(NC(N1)=O)=O)/C=C/C(=O)C</smiles> is A nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; 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). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC</smiles> is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=NC(=CO1)C2=NC(=CS2)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCC3=NC(=CS3)C(=O)NCC(=O)NCC4=NC(=CS4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC5=NC(=CS5)C6=NC(=CO6)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC7=NC(=CO7)C(=O)NCC(=O)NCC8=NC(=CO8)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC9=CNC=N9)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)N</smiles> is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor.
The molecule <smiles>O[AsH](=O)[O-]</smiles> is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate base of an arsonic acid. It is a conjugate acid of an arsonate(2-).
The molecule <smiles>C(CNCCO)C(=O)O</smiles> is a beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. It is a secondary amino compound, a beta-alanine derivative and a primary alcohol. It derives from a beta-alanine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])[O-]</smiles> is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is a conjugate base of a hexadecanoyl phosphate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO</smiles> is (8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is L-iduronic acid 2-sulfate. Its functional parent is aldehydo-L-iduronic acid. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CCO/C=C/1\\C(=O)OC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles.
The molecule <smiles>OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has the role of metabolite. Its functional parent is beta-D-apiofuranosyl-(1->6)-D-glucopyranose. It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>COC(=O)CCCCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)OP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 7-phosphate.
The molecule <smiles>CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has the role of serotonergic antagonist. It has the role of antiemetic. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as indazoles, tertiary amino compound.
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)C(C4)CO)C)(CC2)[H])[H])(CC1)[H])C)C#C</smiles> is 2-Hydroxymethylethisterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-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(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[N+](C)(C)C)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1O</smiles> is Naphthacemycin A2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3R,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(CCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 7-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 7-hydroxylauric acid.
The molecule <smiles>C(#N)[Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.
The molecule <smiles>CC(C)C(=O)OC</smiles> is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It derives from an isobutyric acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@](O[C@@H]8[C@H]7OC(=O)C8)(C)O</smiles> is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.
The molecule <smiles>C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide. It is a conjugate base of a deamido-NAD(+). It is a conjugate acid of a deamido-NAD(2-).
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+2]</smiles> is the porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3. It is a conjugate base of a ferroheme a.
The molecule <smiles>NC(=O)CC[NH3+]</smiles> is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of beta-alaninamide. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C1=CC=C(C(=C1)O)[O-]</smiles> is a phenolate anion that is the conjugate base of catechol. It has a role as a plant metabolite. It is a conjugate base of a catechol. It is a conjugate acid of a catecholate(2-).
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.