1.0 2010-04-08 22:15:34 UTC 2018-05-29 01:50:17 UTC FDB021249 Murihexocin A Constituent of the leaves of Annona muricata (soursop) C35H64O9 628.8773 628.455033646 (5S)-5-methyl-3-[(2R,5S)-2,5,6-trihydroxy-9-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2,5-dihydrofuran-2-one (5S)-5-methyl-3-[(2R,5S)-2,5,6-trihydroxy-9-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5H-furan-2-one 167255-47-2 CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCC(O)C(O)CCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3 VYEJYURNQIJVJU-UHFFFAOYSA-N belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Annonaceous acetogenins Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols logp 5.24 ChemAxon pka_strongest_acidic 13.17 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (5S)-5-methyl-3-[(2R,5S)-2,5,6-trihydroxy-9-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2,5-dihydrofuran-2-one ChemAxon average_mass 628.8773 ChemAxon mono_mass 628.455033646 ChemAxon smiles CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCC(O)C(O)CCC(O)CC2=CC(C)OC2=O)O1 ChemAxon formula C35H64O9 ChemAxon inchi InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3 ChemAxon inchikey VYEJYURNQIJVJU-UHFFFAOYSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 172.37 ChemAxon polarizability 76.61 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon