mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol, a methyl ester and an organic heteropentacyclic compound.
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O</smiles> is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)[O-])OO)OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO</smiles> is LSM-40796. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O</smiles> is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino heptasaccharide and a high-mannose oligosaccharide.
The molecule <smiles>C/C(=C/1\\C[C@H]2[C@]3(CC[C@H]([C@]3(C[C@@]1(N2C)O)C)N)C)/C(=O)O</smiles> is an alklaoid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a monocarboxylic acid and a tertiary alcohol.
The molecule <smiles>C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)C5=CC=NC=C5)CN3C2=O)CO)C(=O)N6CCOCC6</smiles> is LSM-12915. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O</smiles> is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.
The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.
The molecule <smiles>C(CO)C(=O)C=O</smiles> is a 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has a role as a human xenobiotic metabolite and an antibacterial agent. It is a 2-oxo aldehyde and a beta-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It derives from a cis-vaccenic acid and a hexadecanoic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)I=O</smiles> is a benzoic acid compound having an iodosyl substituent at the ortho-position. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-3-oxobenziodoxole.
The molecule <smiles>CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite.
The molecule <smiles>[O-]C(=O)c1cccnc1C([O-])=O</smiles> is quinolinate(2-). It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as quinolinate, pyridinedicarboxylate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-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>C(CCN)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.
The molecule <smiles>C(CC(=O)O)C(=O)C(C(=O)O)Cl</smiles> is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=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)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CC(=O)NCCCC(=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 an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-acetamidobutanoyl-CoA.
The molecule <smiles>NCC(S)=O</smiles> is A monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. Its functional parent is ethanethioic S-acid. It is also related to or classified as thioglycines, organosulfur compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-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>COC(=O)CCCCCCCCC=C</smiles> is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is A glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is beta-D-GlcpNAc-(1->3)-beta-D-Galp. Its functional parent is lactitol. It is also related to or classified as glycosyl alditol.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C4</smiles> is (2R,3S)-1-(2-cyclopropyl-1-oxoethyl)-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O</smiles> is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has a role as an antioxidant and a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols, a primary alcohol and a cyclic terpene ketone. It derives from a ferruginol, an 11-hydroxysugiol and an 11,20-dihydroxyferruginol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. 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(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tetrapeptide composed of L-glutamic acid, L-lysine, L-tryptophan and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-lysine, a L-tryptophan and a L-alanine.
The molecule <smiles>C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C5=NC(=CC6=CC=C(N6)C=C1N2)C=C5</smiles> is a cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)C(OC2)O)O[C@@H]([C@H]1O)C(O)=O)(O)(=O)=O</smiles> is A disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is also related to or classified as glucosiduronic acid, oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose.
The molecule <smiles>C=1(C(=CC(=CC1O)CCCC(C)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has the role of human xenobiotic metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-cannabidiol, resorcinols, olefinic compound.
The molecule <smiles>c1ccc2cnccc2c1</smiles> is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is also related to or classified as isoquinolines, mancude organic heterobicyclic parent, azaarene, ortho-fused heteroarene.
The molecule <smiles>C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)[O-].O.O.O.[Na+].[Na+]</smiles> is the sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac sodium salt.
The molecule <smiles>C=C1CCOC1=O</smiles> is A butan-4-olide having a methylene group at the 3-position. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug. It is also related to or classified as butan-4-olide.
The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.Cl</smiles> is the hydrochloride salt of midazolam. It has a role as an anticonvulsant, an antineoplastic agent, an anxiolytic drug, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is an imidazobenzodiazepine and a hydrochloride. It contains a midazolam.
The molecule <smiles>CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC5=CC=C(C=C5)O)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CNC=N8)C(C)C)C(C)C)CC(=O)N)CCC(=O)N)C(C)O)CCCNC(=N)N)C(C)O)C(C)C</smiles> is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))].
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A  carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. Its functional parent is oleic acid. Its functional parent is alpha-linolenic acid. Its functional parent is PAP. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCC</smiles> is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. It derives from a scyllo-inositol.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-).
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)\\C)/C=C/C23C(CCCC2(O3)C)(C)C</smiles> is a retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylphytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/24:0)(1-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> is N-[(5R,6S,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has the role of enzyme inhibitor. It has the role of anti-arrhythmia drug. It has the role of cardiotonic drug. Its functional parent is digitoxin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34</smiles> is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is alpha-linolenic acid. It is a conjugate acid of alpha-linolenoyl-CoA(4-). It is also related to or classified as octadecatrienoyl-CoA . It is also related to or classified as alpha-linolenoyl bioconjugate .
The molecule <smiles>[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+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1</smiles> is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>OC(=O)CC/C=C\CCCC/C=C/C/C=C/C\C=C\CCCCC</smiles> is Cis-4,10,13,16-docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)C(F)(F)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N</smiles> is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,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,4-dimethylbenzenesulfonamide. 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@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,6S,9S)-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>COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O</smiles> is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It derives from a 3,4,5-trimethoxyphenol.
The molecule <smiles>COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42</smiles> is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether.
The molecule <smiles>C/C=C\\1/[C@H](C(=O)N/C1=C\\C2=C(C(=C(N2)/C=C\\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C)CCC(=O)[O-])CCC(=O)[O-])C)C</smiles> is dicarboxylate anion of (3Z)-phytochromobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (3Z)-phytochromobilin.
The molecule <smiles>CCOCCO</smiles> is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(C(C)C)=O)OC(CC)=O</smiles> is xenocyloin F. It is also related to or classified as xenocyloin . It is also related to or classified as carboxylic ester .
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is also related to or classified as glycosylgalactose, aminoglycoside, primary amino compound, glycosyl glycoside derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has a role as an animal metabolite. It derives from a hydride of a pentacosane.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCSC(=O)N1CCCCCC1</smiles> is a member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has a role as an antispermatogenic agent, a herbicide and an agrochemical. It is a member of azepanes and a monothiocarbamic ester.