1.0 2010-04-08 22:15:17 UTC 2015-07-21 06:48:27 UTC FDB020822 Fumonisin B3 From Fusarium moniliforme Fumonisin B3 C34H59NO14 705.8306 705.393555601 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid 136379-59-4 CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) CPCRJSQNWHCGOP-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 Amino acids Carbonyl compounds Carboxylic acid esters Carboxylic acids Fatty acid esters Hexacarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Secondary alcohols 1,2-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 Primary aliphatic amine Primary amine Secondary alcohol logp -0.38 ALOGPS logs -4.67 ALOGPS solubility 1.51e-02 g/l ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic 9.83 ChemAxon iupac 2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid ChemAxon average_mass 705.8306 ChemAxon mono_mass 705.393555601 ChemAxon smiles CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O ChemAxon formula C34H59NO14 ChemAxon inchi InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) ChemAxon inchikey CPCRJSQNWHCGOP-UHFFFAOYSA-N ChemAxon polar_surface_area 268.28 ChemAxon refractivity 174.08 ChemAxon polarizability 75.27 ChemAxon rotatable_bond_count 31 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 291625 Specdb::MsMs 291626 Specdb::MsMs 291627 Specdb::MsMs 331591 Specdb::MsMs 331592 Specdb::MsMs 331593 Specdb::MsMs 2346773 Specdb::MsMs 2346774 Specdb::MsMs 2346775 Specdb::MsMs 2591491 Specdb::MsMs 2591492 Specdb::MsMs 2591493 Specdb::CMs 63525 Specdb::CMs 751491 Specdb::CMs 751492 Specdb::CMs 751493 Specdb::CMs 751494 Specdb::CMs 751495 Specdb::CMs 751496 Specdb::CMs 751497 Specdb::CMs 751498 Specdb::CMs 751499 Specdb::CMs 751500 Specdb::CMs 751501 Specdb::CMs 751502 Specdb::CMs 751503 Specdb::CMs 751504 Specdb::CMs 751505 Specdb::CMs 751506 Specdb::CMs 751507 Specdb::CMs 751508 Specdb::CMs 751509 Specdb::CMs 751510 Specdb::CMs 751511 Specdb::CMs 751512 Specdb::CMs 751513 Specdb::CMs 751514 Specdb::NmrOneD 44322 Specdb::NmrOneD 44323 Specdb::NmrOneD 44324 Specdb::NmrOneD 44325 Specdb::NmrOneD 44326 Specdb::NmrOneD 44327 Specdb::NmrOneD 44328 Specdb::NmrOneD 44329 Specdb::NmrOneD 44330 Specdb::NmrOneD 44331 Specdb::NmrOneD 44332 Specdb::NmrOneD 44333 Specdb::NmrOneD 44334 Specdb::NmrOneD 44335 Specdb::NmrOneD 44336 Specdb::NmrOneD 44337 Specdb::NmrOneD 44338 Specdb::NmrOneD 44339 Specdb::NmrOneD 44340 Specdb::NmrOneD 44341 HMDB40967 #<Reference:0x000055ce31e514d8>