jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC\\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)O)N)O
The molecule is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.
SMILES: C1=CC(=CC=C1CC(C(=O)O)O)O
The molecule is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate.
SMILES: CCC[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
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.
SMILES: C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N
The molecule is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.
SMILES: CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C
The molecule is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
SMILES: C1=CC=C2C(=C1)C=NC3=CC=CC=C23
The molecule is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.
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[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)CO)O)O)O
The molecule is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
SMILES: CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O
The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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[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)O)O)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is a branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl
The molecule is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop.
SMILES: C1=C(C=C(C(=C1C(=O)O)NCCCCCCNC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
The molecule is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O
The molecule is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
The molecule is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid.
SMILES: CCCC(CC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
SMILES: CCCCC/C=C\\C/C=C\\C=C/1\\[C@H](O1)C/C=C\\CCCC(=O)[O-]
The molecule is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)[O-])O)O)O)O)O
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.
SMILES: C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)[O-])C4=CC=C(C=C4)OS(=O)(=O)[O-]
The molecule is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.
SMILES: C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)O)C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)O.[Cu]
The molecule is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-).
SMILES: CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C(=CC(=C3)C(=O)O)Br)O)C)C
The molecule is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3
The molecule is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.
SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
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)N)O)CO)CO)O)O
The molecule is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).
SMILES: CNCCCCC(C(=O)O)N
The molecule is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
SMILES: C[C@H](CC/C=C(\\C)/C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCO
The molecule is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.
SMILES: C(CC(=O)NC(CSSCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)[O-])C(C(=O)[O-])[NH3+]
The molecule is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.
SMILES: C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)[O-]
The molecule is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.
SMILES: CC(C(C(=O)O)N)O
The molecule is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.
SMILES: C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)[C@@H](C)O)C)C
The molecule is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin.
SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C\\C=C\\C2=CC(=O)OC2O)/CO)/C
The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.
SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]
The molecule is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC)OC(=O)CCCCCCCCCCCCCCC
The molecule is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O
The molecule is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.
SMILES: CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O
The molecule is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)C
The molecule is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
SMILES: C(CC=[NH+]CCC[NH3+])C[NH3+]
The molecule is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.
SMILES: C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
The molecule is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C
The molecule is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).
SMILES: C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
The molecule is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.
SMILES: C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.
SMILES: C1CSS[C@@H]1CCCCC(=O)O
The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.
SMILES: CCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC(=O)C
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.
SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S
The molecule is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.
SMILES: CCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O
The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C=O)O)O)[NH3+])O)O)[NH3+]
The molecule is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.
SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.
SMILES: CC(=O)O[Pb](OC(=O)C)(OC(=O)C)OC(=O)C
The molecule is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.
SMILES: CCCCCCCCCCCCCCCC/C=C\\CCCCCCCC(=O)[O-]
The molecule is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
The molecule is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.
SMILES: CC(=CCC1=C(C=C(C(=C1[O-])C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C
The molecule is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C
The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.
SMILES: CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.
SMILES: C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
The molecule is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).