1.0 2010-04-08 22:09:38 UTC 2018-05-28 22:27:34 UTC FDB011431 Fumonisin AK1 Production by Fusarium proliferatum. Fumonisin AK1 C30H53NO11 603.7419 603.361861543 2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid 2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid 170591-49-8 CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41) QROJNSDGLZKJGS-UHFFFAOYSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic acyclic compounds Acetamides Alpha-acyloxy ketones Carboxylic acid esters Carboxylic acids Fatty acid esters Hydrocarbon derivatives Ketones Monosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Polyols Secondary alcohols Secondary carboxylic acid amides Acetamide Alcohol Aliphatic acyclic compound Alpha-acyloxy ketone Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Monosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Secondary alcohol Secondary carboxylic acid amide Tricarboxylic acid or derivatives logp 1.23 ALOGPS logs -4.39 ALOGPS solubility 2.48e-02 g/l ALOGPS logp 2.39 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic -0.45 ChemAxon iupac 2-{2-[(19-acetamido-11,16,18-trihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy]-2-oxoethyl}butanedioic acid ChemAxon average_mass 603.7419 ChemAxon mono_mass 603.361861543 ChemAxon smiles CCCCC(C)C(=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(O)=O)C(O)=O ChemAxon formula C30H53NO11 ChemAxon inchi InChI=1S/C30H53NO11/c1-6-7-10-19(3)29(39)26(42-28(38)16-22(30(40)41)15-27(36)37)14-18(2)13-23(33)11-8-9-12-24(34)17-25(35)20(4)31-21(5)32/h18-20,22-26,33-35H,6-17H2,1-5H3,(H,31,32)(H,36,37)(H,40,41) ChemAxon inchikey QROJNSDGLZKJGS-UHFFFAOYSA-N ChemAxon polar_surface_area 207.76 ChemAxon refractivity 153.47 ChemAxon polarizability 66.33 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59271 Specdb::MsMs 59272 Specdb::MsMs 59273 Specdb::MsMs 115365 Specdb::MsMs 115366 Specdb::MsMs 115367 Specdb::MsMs 2351035 Specdb::MsMs 2351036 Specdb::MsMs 2351037 Specdb::MsMs 2583917 Specdb::MsMs 2583918 Specdb::MsMs 2583919 Specdb::CMs 23038 Specdb::CMs 43277 Specdb::CMs 474782 Specdb::CMs 474783 Specdb::CMs 474784 Specdb::CMs 474785 Specdb::CMs 474786 Specdb::CMs 474787 Specdb::CMs 474788 Specdb::CMs 474789 Specdb::CMs 474790 Specdb::CMs 474791 Specdb::CMs 474792 Specdb::CMs 474793 Specdb::CMs 474794 Specdb::CMs 474795 Specdb::CMs 474796 Specdb::CMs 474797 Specdb::CMs 474798 Specdb::CMs 474799 Specdb::CMs 474800 Specdb::CMs 474801 Specdb::CMs 474802 Specdb::CMs 474803 Specdb::CMs 474804 HMDB33397 #<Reference:0x000055ce324ce518>