1.0 2010-04-08 22:10:36 UTC 2015-07-20 22:57:16 UTC FDB013232 Fumonisin A2 From Fusarium moniliforme Fumonisin A2 C36H61NO15 747.8672 747.404120287 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 117415-47-1 CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50) GQCJWFPDXATUKS-UHFFFAOYSA-N belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions. Fumonisins Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Fumonisins Aliphatic acyclic compounds Acetamides Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Acetamide Alcohol Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Fumonisin skeleton Fumonisin-skeleton Hexacarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Secondary carboxylic acid amide logp 1.19 ALOGPS logs -4.88 ALOGPS solubility 9.87e-03 g/l ALOGPS logp 3.12 ChemAxon pka_strongest_acidic 3.46 ChemAxon pka_strongest_basic -0.56 ChemAxon iupac 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-19-acetamido-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid ChemAxon average_mass 747.8672 ChemAxon mono_mass 747.404120287 ChemAxon smiles CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O ChemAxon formula C36H61NO15 ChemAxon inchi InChI=1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50) ChemAxon inchikey GQCJWFPDXATUKS-UHFFFAOYSA-N ChemAxon polar_surface_area 271.36 ChemAxon refractivity 183.48 ChemAxon polarizability 80.26 ChemAxon rotatable_bond_count 32 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 59999 Specdb::CMs 773827 Specdb::CMs 773828 Specdb::CMs 773829 Specdb::CMs 773830 Specdb::CMs 773831 Specdb::CMs 773832 Specdb::CMs 773833 Specdb::CMs 773834 Specdb::CMs 773835 Specdb::CMs 773836 Specdb::CMs 773837 Specdb::CMs 773838 Specdb::CMs 773839 Specdb::CMs 773840 Specdb::CMs 773841 Specdb::CMs 773842 Specdb::CMs 773843 Specdb::CMs 773844 Specdb::CMs 773845 Specdb::CMs 773846 Specdb::CMs 773847 Specdb::CMs 773848 Specdb::CMs 773849 Specdb::CMs 773850 Specdb::MsMs 88842 Specdb::MsMs 88843 Specdb::MsMs 88844 Specdb::MsMs 151647 Specdb::MsMs 151648 Specdb::MsMs 151649 Specdb::MsMs 440557 Specdb::MsMs 452074 Specdb::MsMs 452075 Specdb::MsMs 2254442 Specdb::MsMs 2256149 Specdb::MsMs 2256488 Specdb::MsMs 2258081 Specdb::MsMs 2258538 Specdb::MsMs 2260056 Specdb::MsMs 2463915 Specdb::MsMs 2463916 Specdb::MsMs 2463917 Specdb::MsMs 2501849 Specdb::MsMs 2501850 Specdb::MsMs 2501851 HMDB34699 #<Reference:0x000055ce3225ca78>