mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)[O-])SC1)C(=O)[O-]</smiles> is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is a dicarboxylic acid dianion and a cephalosporin carboxylic acid anion. It is a conjugate base of a (7R)-7-(4-carboxybutanamido)cephalosporanic acid.
The molecule <smiles>[C@@H]([C@H]([C@@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O</smiles> is the D-enantiomer of idaric acid. It is a conjugate acid of a D-idarate(1-). It is an enantiomer of a L-idaric acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(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>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is A compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units. It is also related to or classified as ubiquinones .
The molecule <smiles>[Na+].O1C(=O)C(O)=C([O-])[C@]1([C@H](CO)O)[H]</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has the role of coenzyme. It has the role of reducing agent. It has the role of flour treatment agent. It has the role of plant metabolite. It has the role of human metabolite. It has the role of food antioxidant. It has the role of Daphnia magna metabolite. It is also related to or classified as vitamin C, organic sodium salt.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. It is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a castasterone. It derives from a hydride of a 5alpha-campestane.
The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C</smiles> is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC=2C=C(C=3C(C(COC3C2)C4=CC=C(C=C4)O)=O)O</smiles> is A hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite. Its functional parent is dihydrogenistein. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hydroxyisoflavanone.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronate(2-).
The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-41079. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N</smiles> is a dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has a role as a human blood serum metabolite.
The molecule <smiles>[O-]C(=O)CNC(=O)OCc1ccccc1</smiles> is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)OC)OC</smiles> is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
The molecule <smiles>C1C(CN=C1C(=O)[O-])O</smiles> is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O</smiles> is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has a role as a metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent, an antimutagen and an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a daidzein.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-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 <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin E1.
The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCC5=CC=NC=C5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O</smiles> is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a dimethoxyflavone. It derives from a quercetin.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O</smiles> is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N</smiles> is a fatty amide of stearic acid. It has a role as a metabolite. It derives from an octadecanoic acid.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of 15-oxoprostaglandin F2alpha(1-). It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CC1=CC(=C(C=C1[N+](=O)[O-])O)O</smiles> is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has a role as a bacterial xenobiotic metabolite. It is a member of catechols and a nitrotoluene.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O</smiles> is a phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a member of phosphocholines and an ammonium betaine. It derives from a sphingosine. It is a conjugate base of a sphingosylphosphocholine acid and a sphingosine-1-phosphocholine(1+).
The molecule <smiles>CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O</smiles> is A pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. Its functional parent is alloxanthine. It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C</smiles> is N-[(2R,4aR,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C</smiles> is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O</smiles> is an organosulfonate oxoanion that is the tetraanionic form of trypan blue. It is a conjugate base of a trypan blue sulfonic acid.
The molecule <smiles>CC(C)OP(=O)(C)F</smiles> is a phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid. It is a phosphinic ester and a fluorine molecular entity.
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)O</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is a 20-oxo steroid, a 3-oxo-Delta(5)-steroid, a C21-steroid, a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate.
The molecule <smiles>OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C([2H])([2H])[2H])([2H])[2H]</smiles> is EPA (d5). It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>S(SC=1C(=CC=C2C=CC=CC12)O)C=3C(=CC=C4C=CC=CC34)O</smiles> is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as organic disulfide . It is also related to or classified as naphthols.
The molecule <smiles>CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide.
The molecule <smiles>CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(F)(F)F</smiles> is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is a member of pyrazoles, an organofluorine compound, a sulfonamide, a member of monochlorobenzenes and an ethyl ester.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)[O-])C(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is a conjugate base of a protoviolaceinic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O</smiles> is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It derives from a beta-L-fucose.
The molecule <smiles>C(C(C(=O)O)O)C(=O)O</smiles> is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a malate(2-) and a malate.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A4(1-).
The molecule <smiles>CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O</smiles> is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCC(=O)C)O)O</smiles> is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone.
The molecule <smiles>Cn1ccnc1</smiles> is A 1H-imidazole having a methyl substituent at the N-1 position. It is also related to or classified as imidazoles.
The molecule <smiles>C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@H]6[C@@H]([C@@H]1O)O6)C)C=C)OC2=O</smiles> is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone, an epoxide and an organic heterohexacyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. Its functional parent is myo-inositol. It is also related to or classified as alpha-D-galactoside . It is also related to or classified as cyclitol ether, monosaccharide derivative.
The molecule <smiles>CCCCCCCC(=O)O[C@H](CO)CO[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)O)O)O)O)O)O</smiles> is a glycoglycerolipid that consists of 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol in which the glycerol portion is acylated at position 2 by an octanoyl group. It is a glycoglycerolipid and a disaccharide derivative.
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCCCCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids.
The molecule <smiles>ClC1=CC=C([C@@H](CC(O)=O)CN)C=C1</smiles> is Arbaclofen. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC(=C2O[C@@]3([C@@]4([C@]2([C@]1(C(=C)[C@@H](OC(=O)C)[C@H]4[C@]5([C@@]6(C(C(=O)C[C@H]56)(C)C)C3=O)C)C)C(=O)OC)C)O)C</smiles> is Aspermeroterpene A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-41114. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CN(CCC1C(=O)N2CCC(CC2)C(=O)N3CCC(CC3)C(=O)N4CCC(CC4)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C5=CC=C(O5)[N+](=O)[O-])C(=O)NCCOCCOCCOCCOCCOCCC(=O)N)C(=O)CCOCCOCCNC(=O)CCCC6=CNC7=CC=CC=C76</smiles> is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide.
The molecule <smiles>CC1=CC[C@@H](CC1)[C@@H](C)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has a role as an antifungal agent and a fungal metabolite. It is a monocarboxylic acid and a monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-octadecenoyloxy]octadecanoic acid.
The molecule <smiles>CC1=CC(=CC=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid.
The molecule <smiles>C[C@@H](C[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is a tautomer of a (S)-3-aminoisobutyric acid.
The molecule <smiles>CC(=CCC/C(=C\\1/CC[C@]2([C@H]1CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)/C)C</smiles> is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a protostane.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O</smiles> is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-).
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N</smiles> is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N</smiles> is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+).
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)OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N</smiles> is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-).
The molecule <smiles>CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O</smiles> is a diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has a role as an antitussive. It is a diarylmethane and a tertiary amino compound.
The molecule <smiles>COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O</smiles> is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.