1.0 2010-04-08 22:08:05 UTC 2025-11-18 23:10:34 UTC FDB008450 Asiminocin Constituent of Annona triloba (pawpaw). Asiminocin is found in fruits. C37H66O7 622.9157 622.480854466 3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-5H-furan-2-one 174693-31-3 CCCCC(O)CCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-19-30(38)20-15-13-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 GANIEPAALYJCMH-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 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 Secondary alcohol Tetrahydrofuran logp 6.90 ALOGPS logs -6.02 ALOGPS solubility 5.88e-04 g/l ALOGPS logp 8.68 ChemAxon pka_strongest_acidic 13.87 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 622.9157 ChemAxon mono_mass 622.480854466 ChemAxon smiles CCCCC(O)CCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O ChemAxon formula C37H66O7 ChemAxon inchi InChI=1S/C37H66O7/c1-3-4-19-30(38)20-15-13-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 ChemAxon inchikey GANIEPAALYJCMH-UHFFFAOYSA-N ChemAxon polar_surface_area 105.45 ChemAxon refractivity 176.4 ChemAxon polarizability 78.18 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18766 Specdb::CMs 42620 Specdb::CMs 547360 Specdb::CMs 547361 Specdb::CMs 547362 Specdb::CMs 547363 Specdb::CMs 547364 Specdb::CMs 547365 Specdb::CMs 547366 Specdb::CMs 547367 Specdb::CMs 547368 Specdb::CMs 547369 Specdb::CMs 547370 Specdb::CMs 547371 Specdb::CMs 792853 Specdb::MsMs 50319 Specdb::MsMs 50320 Specdb::MsMs 50321 Specdb::MsMs 121716 Specdb::MsMs 121717 Specdb::MsMs 121718 Specdb::MsMs 2691434 Specdb::MsMs 2691435 Specdb::MsMs 2691436 Specdb::MsMs 2991008 Specdb::MsMs 2991009 Specdb::MsMs 2991010 HMDB0031777 Fruits Unknown generic