mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It derives from a N-docosanoylsphinganine.
The molecule <smiles>C[C@H](CCC(C)(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)OC(C)=O)[H])C</smiles> is majoor species at pH 7.3. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has the role of anticoronaviral agent. It has the role of antiviral drug. It has the role of prodrug. Its functional parent is GS-441524. It is also related to or classified as nitrile .  It is also related to or classified as carboxylic ester . It is also related to or classified as phosphoramidate ester, aromatic amine, C-nucleoside, pyrrolotriazine.
The molecule <smiles>[Mg+2].[H]C1(OC([H])(C(=O)[O-])C([H])(O)C([H])(O)C1([H])O)OC2([H])C([H])(OC([H])(C(=O)[O-])C([H])(O)C2([H])O)OC3([H])CCC4(C)C5([H])C(=O)C=C6C7([H])CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4([H])C3(C)C</smiles> is magnesium Isoglycyrrhizinate is the magnesium salt form of the saponin, isoglycyrrhizinate, a derivative of glycyrrhizic acid extracted from the roots of the plant Glycyrrhiza glabra, with potential anti-inflammatory, antioxidant and hepatoprotective activities. Although the exact mechanism of action remains to be fully elucidated, magnesium isoglycyrrhizinate may prevent or reduce hepatotoxicity through the scavenging of free radicals. This agent also modulates the activity of hepatic enzymes such as alanine aminotransferase (ALT), aspartate aminotransferase (AST), superoxide dismutase (SOD) and glutathione peroxidase. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O</smiles> is a monohydroxyflavone a that is flavone substituted by a hydroxy group at position 6 and a methoxy group at position 2'. It is a monomethoxyflavone and a monohydroxyflavone. It derives from a flavone.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CO)/C)/C)/C)/C)C</smiles> is a polyprenol in which all linkages of the isoprene units are cis, except for the two furthest from the hydroxy group which are trans.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C=C1Cl)N=NC3=NN=NN23</smiles> is an organic heterotricyclic compound that is tetrazolo[5,1-c][1,2,4]benzotriazine substituted at position 7 by a chloro group. An antifungal and chemosensitising agent that induces oxidative stress in yeast and filamentous fungi and enhances the cytotoxic activity of 5-fluorocytosine and azole antimycotics. It has a role as an antifungal agent. It is an organic heterotricyclic compound and an organochlorine compound.
The molecule <smiles>COC1=CC=C(C=C1)/C=C/2\\C(=O)N(C(S2(=O)=O)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a sulfone.
The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=CC2=O)CO)OC(C)=O)[H])C</smiles> is major species at pH 7.3. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C[C@@H](C(=O)O)N</smiles> is an optically active form of 2-hydroxytryptophan having L-configuration. It is a 2-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. 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](O[C@@H]([C@H]1O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is ergosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as ergosteryl ester .
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C22H34O4. It is produced by the bird's nest fungus Cyathus earlei. It has the role of anti-inflammatory agent. It has the role of fungal metabolite. Its functional parent is cyathatriol. It is also related to or classified as primary allylic alcohol . It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol .   It is also related to or classified as acetate ester . It is also related to or classified as polycyclic olefin, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>[H]C12CCC3([H])C4([H])CCC([H])(C(C)CCC(=O)O)C4(C)C(OS(=O)(=O)O)CC3([H])C2(C)CCC(O)C1</smiles> is deoxycholic acid 12-sulfate. It is also related to or classified as steroid sulfate, bile acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5.[Br-]</smiles> is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+).
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. 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](OC1O)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is a partially-defined glycan, an amino disaccharide, a member of acetamides and a galactosamine oligosaccharide.
The molecule <smiles>O=C1NC2=C(N=C3C=CC=CN32)C=4C=CC=C(O)C14</smiles> is 6-Hydroxy-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octatriacontanoic acid having four double bonds located at positions 23, 26, 29 and 32 (the 23Z,26Z,29Z,32Z-isomer). It is an omega-6 fatty acid and an octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoate.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate anion. It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate(2-). It is also related to or classified as androstane sulfate.
The molecule <smiles>C[N+](C)(C)CC(=O)CC(=O)O</smiles> is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.
The molecule <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O</smiles> is (9S,10S,11R,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion.
The molecule <smiles>C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has a role as an algal metabolite, a biomarker, a plant metabolite, an animal metabolite and a marine metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a campesterol.
The molecule <smiles>C1(=CC(=CC2=C1C(=CC(O2)=O)[O-])O)C</smiles> is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is also related to or classified as organic anion.
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GlcpNAc-(1->4)-D-Galp.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+]1(CCCCC1)C.[Cl-]</smiles> is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.
The molecule <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O</smiles> is (9S,10S,11S,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCOC1</smiles> is 1,3-dioxane. It is also related to or classified as dioxane . It is also related to or classified as cyclic acetal.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>O=C(OC1=C(C(=O)C2=CC=C(C(=C2Cl)CN3N=C(OC3=O)C)S(=O)(=O)C)C(=NN1C)C4CC4)C5=C(Cl)N(N=C5C)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid with the hydroxy group of 3-{2-chloro-3-[(3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)carbonyl]-6-(methylsulfonyl)benzyl}-5-methyl-1,3,4-oxadiazol-2(3H)-one. It is a herbicide developed by Shandong Binnong Technology Co. Ltd. It has the role of herbicide.  It is also related to or classified as carboxylic ester . It is also related to or classified as sulfone . It is also related to or classified as pyrazoles, 1,3,4-oxadiazoles, cyclopropanes, aromatic ketone, monochlorobenzenes.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a (10Z)-heptadecenoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC1=CC=C(CC1)C(=C)C</smiles> is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)CO)O)O)O)O)O)O)O</smiles> is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is episteryl oleate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is episterol. It is also related to or classified as episterol ester .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](CN=[N+]=[N-])O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl, alpha-D-galactosyl, 6-azido-beta-D-galactosyl and (at the reducing end) beta-D-glucose residues linked sequentially (1->2), (1->3), (1->3), (1->4) and (1->4). An azido-globo H analogue, it can be conjugated to the diphtheria toxoid cross-reactive material CRM197 for vaccination with C34 adjuvant in mice. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>CN(CCCOc1ccc(Cl)cc1Cl)CC#C</smiles> is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has the role of antidepressant. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It is also related to or classified as dichlorobenzene .   It is also related to or classified as terminal acetylenic compound . It is also related to or classified as aromatic ether, tertiary amino compound.
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)S(=O)(=O)C4=CN(C=N4)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-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](CCC[C@H](C)C(=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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-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=CC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
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)CC4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-CoA(4-).
The molecule <smiles>[H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C20H32O3. It is produced by the bird's nest fungus Cyathus earlei. It has the role of fungal metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as secondary allylic alcohol . It is also related to or classified as triol, polycyclic olefin, carbotricyclic compound, tricyclic diterpenoid.