1.0 2010-04-08 22:11:03 UTC 2019-11-26 03:09:28 UTC FDB014064 Asitrilobin D Constituent of Asimina triloba (pawpaw). Asitrilobin D is found in fruits. C37H68O7 624.9316 624.49650453 5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-2,5-dihydrofuran-2-one 5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-5H-furan-2-one CCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCC(O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 IFULYTAZAAQCHW-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 Aliphatic heteromonocyclic compounds Butenolides Carbonyl compounds Dialkyl ethers Enoate esters Hydrocarbon derivatives Lactones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tetrahydrofurans 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Annonaceae acetogenin skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dihydrofuran Enoate ester Ether Hydrocarbon derivative Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Tetrahydrofuran logp 6.83 ALOGPS logs -5.72 ALOGPS solubility 1.19e-03 g/l ALOGPS melting_point Mp 87.2-88.1° logp 8.52 ChemAxon pka_strongest_acidic 13.81 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-2,5-dihydrofuran-2-one ChemAxon average_mass 624.9316 ChemAxon mono_mass 624.49650453 ChemAxon smiles CCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCC(O)CCCCCCCC1=CC(C)OC1=O ChemAxon formula C37H68O7 ChemAxon inchi InChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 ChemAxon inchikey IFULYTAZAAQCHW-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 178.5 ChemAxon polarizability 79.02 ChemAxon rotatable_bond_count 28 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11534 Specdb::MsMs 11535 Specdb::MsMs 11536 Specdb::MsMs 18206 Specdb::MsMs 18207 Specdb::MsMs 18208 Specdb::MsMs 2675698 Specdb::MsMs 2675699 Specdb::MsMs 2675700 Specdb::MsMs 3033896 Specdb::MsMs 3033897 Specdb::MsMs 3033898 Specdb::CMs 25789 Specdb::CMs 44370 Specdb::CMs 560747 Specdb::CMs 560748 Specdb::CMs 560749 Specdb::CMs 560750 Specdb::CMs 560751 Specdb::CMs 560752 Specdb::CMs 560753 Specdb::CMs 560754 Specdb::CMs 560755 Specdb::CMs 560756 Specdb::CMs 560757 Specdb::CMs 560758 Specdb::CMs 560759 Specdb::CMs 560760 Specdb::CMs 560761 Specdb::CMs 560762 Specdb::CMs 560763 Specdb::CMs 560764 Specdb::CMs 560765 Specdb::CMs 560766 Specdb::CMs 560767 Specdb::CMs 560768 Specdb::CMs 560769 HMDB35389 #<Reference:0x000055ce33504590> Fruits Unknown generic