1.0 2010-04-08 22:09:15 UTC 2025-11-18 23:21:24 UTC FDB010680 Isofumonisin B1 From Fusarium moniliforme. Isofumonisin B1 C34H59NO15 721.83 721.388470223 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 203259-29-4 CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48) IYHQYIAATKLXJR-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 1,2-aminoalcohols 1,3-aminoalcohols Amino acids Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Polyols Secondary alcohols 1,2-aminoalcohol 1,3-aminoalcohol Alcohol Aliphatic acyclic compound Amine Amino acid Amino acid or derivatives Carbonyl 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 Polyol Primary aliphatic amine Primary amine Secondary alcohol logp -0.74 ALOGPS logs -4.21 ALOGPS solubility 4.47e-02 g/l ALOGPS logp -0.28 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic 9.45 ChemAxon iupac 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid ChemAxon average_mass 721.83 ChemAxon mono_mass 721.388470223 ChemAxon smiles CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCC(O)C(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O ChemAxon formula C34H59NO15 ChemAxon inchi InChI=1S/C34H59NO15/c1-5-6-10-20(3)32(50-30(43)18-23(34(47)48)16-28(40)41)26(49-29(42)17-22(33(45)46)15-27(38)39)14-19(2)13-24(36)11-8-7-9-12-25(37)31(44)21(4)35/h19-26,31-32,36-37,44H,5-18,35H2,1-4H3,(H,38,39)(H,40,41)(H,45,46)(H,47,48) ChemAxon inchikey IYHQYIAATKLXJR-UHFFFAOYSA-N ChemAxon polar_surface_area 288.51 ChemAxon refractivity 175.44 ChemAxon polarizability 75.58 ChemAxon rotatable_bond_count 31 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80931 Specdb::MsMs 80932 Specdb::MsMs 80933 Specdb::MsMs 141918 Specdb::MsMs 141919 Specdb::MsMs 141920 Specdb::MsMs 2320742 Specdb::MsMs 2320743 Specdb::MsMs 2320744 Specdb::MsMs 2613970 Specdb::MsMs 2613971 Specdb::MsMs 2613972 Specdb::NmrOneD 114658 Specdb::NmrOneD 114659 Specdb::NmrOneD 114660 Specdb::NmrOneD 114661 Specdb::NmrOneD 114662 Specdb::NmrOneD 114663 Specdb::NmrOneD 114664 Specdb::NmrOneD 114665 Specdb::NmrOneD 114666 Specdb::NmrOneD 114667 Specdb::NmrOneD 114668 Specdb::NmrOneD 114669 Specdb::NmrOneD 114670 Specdb::NmrOneD 114671 Specdb::NmrOneD 114672 Specdb::NmrOneD 114673 Specdb::NmrOneD 114674 Specdb::NmrOneD 114675 Specdb::NmrOneD 114676 Specdb::NmrOneD 114677 Specdb::CMs 59337 Specdb::CMs 760355 Specdb::CMs 760356 Specdb::CMs 760357 Specdb::CMs 760358 Specdb::CMs 760359 Specdb::CMs 760360 Specdb::CMs 760361 Specdb::CMs 760362 Specdb::CMs 760363 Specdb::CMs 760364 Specdb::CMs 760365 Specdb::CMs 760366 Specdb::CMs 760367 Specdb::CMs 760368 Specdb::CMs 760369 Specdb::CMs 760370 Specdb::CMs 760371 Specdb::CMs 760372 Specdb::CMs 760373 Specdb::CMs 760374 Specdb::CMs 760375 Specdb::CMs 760376 Specdb::CMs 760377 Specdb::CMs 760378 HMDB32719 #<Reference:0x000055ce318033d8>