mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8R,9R)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A.
The molecule <smiles>COc1cc(CCN)cc(OC)c1OC</smiles> is A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has the role of hallucinogen. It has the role of plant metabolite. It is also related to or classified as phenethylamine alkaloid, primary amino compound, methoxybenzenes.
The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)C1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc in which the beta-D-Gal residue is substituted at position 6 by a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc group. It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CC(C)[C@]\\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O</smiles> is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
The molecule <smiles>CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N</smiles> is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@H](C)CO</smiles> is (8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-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>Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetrachlorobiphenyl.
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(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfate of androsterone. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is androsterone. It is a conjugate acid of androsterone sulfate(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as steroid sulfate, androstanoid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO</smiles> is 1-[[(8S,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]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. 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)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O</smiles> is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.
The molecule <smiles>C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)[NH3+])C(=O)[O-])Cl</smiles> is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef.
The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl</smiles> is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC</smiles> is A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has the role of antineoplastic agent. It has the role of anticholesteremic drug. It has the role of prodrug. It has the role of Aspergillus metabolite. Its functional parent is mevastatin. Its functional parent is (S)-2-methylbutyric acid.  It is also related to or classified as delta-lactone . It is also related to or classified as polyketide . It is also related to or classified as fatty acid ester . It is also related to or classified as hexahydronaphthalenes, statin (naturally occurring).
The molecule <smiles>C1=C(NC=N1)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-).
The molecule <smiles>O1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@]3([C@]([C@H](O)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@H]3C)(C(=C1)C(OC)=O)[H])[H]</smiles> is methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C</smiles> is pregnenolone sulfate. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It has the role of human metabolite. Its functional parent is pregnenolone. It is a conjugate acid of pregnenolone sulfate(1-). It is also related to or classified as steroid sulfate.
The molecule <smiles>C1(=C(C(=O)C(=C(C1=O)O)O)O)O.O.O</smiles> is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.
The molecule <smiles>[C@H]1(C(=O)NC(=O)N1)NC(=O)N</smiles> is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)C(O)=O)=CC(O)=C4C(=O)C3)C</smiles> is luteolin rhamnoside glucuronide. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)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(N[C@H](C(=O)[O-])CO)([C@@H](NC([H])=O)CCSC)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-serine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2S)-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]-1-methylurea. 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)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)[O-]</smiles> is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin.
The molecule <smiles>Cc1ncnc2[nH]cnc12</smiles> is purine bearing a methyl substituent at position 6. It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is also related to or classified as purines.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine.
The molecule <smiles>O1C23C(C(NC2=O)CC(C)C)C(C(=CC3C=C(CCCC(O)C=CC1=O)C)C)C</smiles> is 6-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose. It is also related to or classified as alpha-D-Glcp-(1->3)-D-Galp .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC)O)O)O</smiles> is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.
The molecule <smiles>O1C23C4(C(C5(C(CC4=O)C(C(O)CC5=O)(C)C)C)CCC2(C(OC(=O)C13)C=6C=COC6)C)C</smiles> is 7-(Furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,13,19-trione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)/C=C/C4=CC(=CC(=C4)O)O)CO</smiles> is a lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a stilbenoid, a lignan, an aromatic ether and a benzodioxine.
The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 12-(octadecanoyloxy)octadecanoate. It is also related to or classified as fatty acid ester . It is also related to or classified as 12-hydroxyoctadecanoic acid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O</smiles> is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound.
The molecule <smiles>COC1(COC2=CC=CC=C2O1)C3=NCCN3</smiles> is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C(O)C=C4)=CC(=O)C3=C(O)C2)CO</smiles> is Luteolin-3',7-di-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C</smiles> is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.
The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CCCC[C@H](CC(=O)O)O)CCCCO</smiles> is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C)C1)C=C</smiles> is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is an aldehyde and a pimarane diterpenoid.
The molecule <smiles>[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organobromine compound . It is also related to or classified as organic sodium salt.
The molecule <smiles>COC(=O)C(CC(=O)[O-])C1=CC=CC=C1</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 4-methoxy-4-oxo-3-phenylbutanoic acid.
The molecule <smiles>O=C(N[C@H](C(=O)[O-])C)[C@@H](NC(=O)C)C</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-acetyl-L-alanyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-palmitoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-palmitoyl-sn-glycerol.
The molecule <smiles>CC1=NC=C(N1CCO)[N+](=O)[O-]</smiles> is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+).
The molecule <smiles>CCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> is [6-[3-(4-Hydroxyphenyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC(=O)CC(C)=O</smiles> is A beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of acetylacetonate. It is also related to or classified as beta-diketone.
The molecule <smiles>COCC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has a role as a plant metabolite.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 2.
The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(=C)C)C</smiles> is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[[(8R,9R)-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-methylmethanesulfonamide. 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=C3OC)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-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>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]2OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO)O)O)O)O)O)O</smiles> is a mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-).
The molecule <smiles>Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is also related to or classified as dichlorobenzene . It is also related to or classified as tetrachlorobiphenyl.
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=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>C1C(=O)C2=CC=CC=C2NC1=O</smiles> is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.