1.0 2010-04-08 22:10:36 UTC 2018-05-29 01:04:03 UTC FDB013248 Fumonisin A1 Production by Fusarium moniliforme 1,2,3-Propanetricarboxylic acid 1,1'-[1-[12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-(1-methylpentyl)-1,2-ethanediyl] ester, 9CI C36H61NO16 763.8666 763.399034909 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 117415-48-2 CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51) ADACAMXIRQREOB-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 Carbonyl compounds Carboximidic acids Carboxylic acid esters Carboxylic acids Fatty acid esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Alcohol Aliphatic acyclic compound Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Fumonisin skeleton Fumonisin-skeleton Hexacarboxylic acid or derivatives Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Propargyl-type 1,3-dipolar organic compound Secondary alcohol logp 0.31 ALOGPS logs -4.17 ALOGPS solubility 5.12e-02 g/l ALOGPS logp 1.48 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic 4.25 ChemAxon iupac 2-[2-({6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-19-[(Z)-(1-hydroxyethylidene)amino]-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid ChemAxon average_mass 763.8666 ChemAxon mono_mass 763.399034909 ChemAxon smiles CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)\N=C(\C)O)OC(=O)CC(CC(O)=O)C(O)=O ChemAxon formula C36H61NO16 ChemAxon inchi InChI=1S/C36H61NO16/c1-6-7-10-21(3)34(53-33(47)18-25(36(50)51)16-31(44)45)29(52-32(46)17-24(35(48)49)15-30(42)43)14-20(2)13-26(39)11-8-9-12-27(40)19-28(41)22(4)37-23(5)38/h20-22,24-29,34,39-41H,6-19H2,1-5H3,(H,37,38)(H,42,43)(H,44,45)(H,48,49)(H,50,51) ChemAxon inchikey ADACAMXIRQREOB-UHFFFAOYSA-N ChemAxon polar_surface_area 295.08 ChemAxon refractivity 185.67 ChemAxon polarizability 80.11 ChemAxon rotatable_bond_count 32 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 94581 Specdb::MsMs 94582 Specdb::MsMs 94583 Specdb::MsMs 158628 Specdb::MsMs 158629 Specdb::MsMs 158630 Specdb::MsMs 2793230 Specdb::MsMs 2793231 Specdb::MsMs 2793232 Specdb::MsMs 2916581 Specdb::MsMs 2916582 Specdb::MsMs 2916583 Specdb::CMs 66211 Specdb::CMs 781981 Specdb::CMs 781982 Specdb::CMs 781983 Specdb::CMs 781984 Specdb::CMs 781985 Specdb::CMs 781986 Specdb::CMs 781987 Specdb::CMs 781988 Specdb::CMs 781989 Specdb::CMs 781990 Specdb::CMs 781991 Specdb::CMs 781992 Specdb::CMs 781993 Specdb::CMs 781994 Specdb::CMs 781995 Specdb::CMs 781996 HMDB34713 #<Reference:0x000055ce32adbc30>