mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion that is a penta-anionic form of guanosine 3',5'-bis(diphosphate). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of guanosine 3',5'-bis(diphosphate)(6-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CCCC(CCCC(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]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[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#11-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O</smiles> is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.
The molecule <smiles>N#Cc1ccccc1</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>O1[C@@]2(OC)[C@@](OC)([C@@H]([C@H]1C3=CC(OC)=C(O)C=C3)C)C=C(C(=O)C2)CC=C</smiles> is (2S,3R,3aS,7aR)-2-(4-hydroxy-3-methoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(C2=O)CC</smiles> is N-[2-(dipropylamino)ethyl]-5-ethyl-4-oxo-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. Its functional parent is dTDP-L-glucose. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as dTDP-sugar .
The molecule <smiles>C[C@H](CC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#11. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=C(C=O)[C@H]1C[C@@H](C(=C1C=O)CO)OC(=O)/C=C\\C2=CC=C(C=C2)O</smiles> is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, an iridoid monoterpenoid and a member of phenols. It derives from a cis-4-coumaric acid.
The molecule <smiles>C1(=CNC2=C1C=C(C=C2Br)Br)C#N</smiles> is 5,7-dibromo-indole-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as bromoindole.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-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>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=12N([C@@H]3O[C@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)[C@H](C3)O)C=NC1C(=NC(=N2)N)OC</smiles> is major microspecies at pH 7.3. Its functional parent is dGTP(4-). It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside consisting of  ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (R)-3-hydroxybutyric acid. It is a conjugate acid of ascr#11(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
The molecule <smiles>F[Bi](F)(F)(F)F</smiles> is bismuth pentafluoride. It is also related to or classified as pnictogen halide, bismuth coordination entity.
The molecule <smiles>CCCC(O)CCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 11-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0.
The molecule <smiles>COC1=NC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F</smiles> is 3-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>N([C@@H](CO[C@H]1[C@@H]([C@@H](OC(=O)C)[C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)[C@H](OC(=O)C)/C=C/CCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has the role of human xenobiotic metabolite. Its functional parent is docosanoic acid. It is also related to or classified as cerebroside, galactolipid, glycosylceramide.
The molecule <smiles>C[C@H](CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#11. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)[O-])C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is a tautomer of a 15-demethylaclacinomycin T.
The molecule <smiles>O1C2(C(C3(C(C(C(O)CC3)(C)C)CC2)C)CC4=C1OC(=CC4=O)C(O)=O)C</smiles> is 5-hydroxy-2,6,6,10-tetramethyl-16-oxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-14-carboxylic acid. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)C3)C</smiles> is major microspecies at pH 7.3. Its functional parent is 2'-deoxyadenosine 5'-monophosphate(2-). It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)N)NC(=O)C4=CC=CC=C4</smiles> is 2-benzamido-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O=C1C[C@]2([C@](CC1)(C3=C(CC2)C=C(C=C3)C)C)[H]</smiles> is A tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has the role of human xenobiotic metabolite. It is also related to or classified as cyclic terpene ketone, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>C\C=C(/C)CCCCCCC\C=C/C=C/C=C\CC1=CC(O)=CC(O)=C1</smiles> is A member of the class of resorcinols that is 5-heptadecylbenzene-1,3-diol which carries cis double bonds at positions 2 and 6, trans double bonds at positions 4 and 15, and a methyl group at position 15. It has the role of Penicillium metabolite. It is also related to or classified as polyketide . It is also related to or classified as resorcinols, olefinic compound.
The molecule <smiles>C[C@H](CCCCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#10-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-tryptophan, a L-aspartic acid and a L-serine.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. Its functional parent is dTDP-L-glucose. It is also related to or classified as dTDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydro-alpha-ergocryptine. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC</smiles> is A colchicine that has (R)-configuration. It is also related to or classified as colchicine .
The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-(indol-3-yl)pyruvate.  It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as indol-3-yl carboxylic acid.
The molecule <smiles>C[C@H](CCCCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#10. Its functional parent is ascr#10. It is a conjugate acid of ascr#10-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)C(/C=C\\CCCCCCCC(=O)O)O</smiles> is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the beta-anomer of dTDP-L-rhamnose. It has the role of Escherichia coli metabolite. Its functional parent is dTDP-L-mannose. It is a conjugate acid of dTDP-6-deoxy-beta-L-mannose(2-). It is also related to or classified as dTDP-L-rhamnose .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC=C(C3=O)C4=CC=C(O)C=C4)C=C(OC)C2)CO</smiles> is 3-(4-Hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (8R)-8-hydroxynonanoic acid. It is a conjugate acid of ascr#10(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
The molecule <smiles>CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has the role of mouse metabolite. Its functional parent is icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of 12-oxo-ETE(1-). It is also related to or classified as oxoicosatetraenoic acid.
The molecule <smiles>[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C([O-])=O)C(=O)[C@H](C)[NH2+][C@@H](CCC1=CC=CC=C1)C([O-])=O</smiles> is A dicarboxylic acid dianion that results from the deprotonation of the two carboxy groups and protonation of the secondary amino group of ramiprilat; Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>COC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NCC2=CC=CC=C2</smiles> is 3-[(4-methoxyphenyl)sulfonylamino]-N-(phenylmethyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O</smiles> is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate. It is also related to or classified as 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is conjugate base of ascr#10 resulting from the 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[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(O)CCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 12-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion 14:0.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C</smiles> is A dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose (alpha-D-desosamine) as the sugar component. It is a conjugate acid of dTDP-alpha-D-desosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC[C@H](C(NCCS(O)(=O)=O)=O)C)C)[H])[H])C)[H])C</smiles> is A cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has the role of human xenobiotic metabolite. Its functional parent is taurine. Its functional parent is (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organosulfonic acid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>O=C1N[C@]2(ON(C(=O)/C=C(/CCO)\C)CCC2)C(=O)N[C@]13ON(C(=O)/C=C(/CCO)\C)CCC3</smiles> is (+)-pestaloxazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has the role of pheromone. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of ascr#1(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). It is a leukotriene, an amino dicarboxylic acid, a secondary alcohol, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene E4(1-).
The molecule <smiles>CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC</smiles> is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a quaternary ammonium ion, a pyridinium ion and a tertiary amine.
The molecule <smiles>Cc1cccc(C=O)c1</smiles> is A tolualdehyde compound with the methyl substituent at the 3-position. It has the role of plant metabolite. It is also related to or classified as tolualdehyde.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O</smiles> is a glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an Arabidopsis thaliana metabolite and a human blood serum metabolite. It is a beta-D-glucoside and a glucosylglycerol.
The molecule <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. Its functional parent is iodtetracycline(1-). It is also related to or classified as an 11a-hydroxytetracyline zwitterion . It is also related to or classified as tetracyclines.
The molecule <smiles>CC(=CCNC1=C2C(=NC(=S)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C</smiles> is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C</smiles> is a hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has a role as an anticonvulsant and a sodium channel blocker. It is a cyclic ketal, a sulfamate ester and a ketohexose derivative.
The molecule <smiles>C1=CC(=C2C(=C1I)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]</smiles> is A member of the class of tetracyclines; major species at pH 7.3. It is also related to or classified as tetracyclines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoate.
The molecule <smiles>O=C(NCCCC(=O)OC)/C=C(/CCOC(=O)C)\C</smiles> is Pestalotiopamide C. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C(=O)C[C@@H](O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Arisugacin O. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)(C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)=O)O)[H])(C)O)O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is also related to or classified as an 11a-hydroxytetracyline zwitterion .  It is also related to or classified as zwitterion . It is also related to or classified as tetracyclines.
The molecule <smiles>O1[As]2O[As]3O[As]1O[As](O2)O3</smiles> is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.