1.0 2010-04-08 22:09:22 UTC 2025-11-18 23:23:11 UTC FDB010935 9-Oxoasimicinone Constituent of Annona squamosa (sugar apple). 9-Oxoasimicinone is found in fruits. 9-Oxoasimicinone C37H64O8 636.8993 636.460119024 5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one 5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3 RAOZBXBUMCJFNW-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 Carboxylic acid esters Dialkyl ethers Gamma butyrolactones Hydrocarbon derivatives Ketones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteromonocyclic compound Annonaceae acetogenin skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tetrahydrofuran logp 6.06 ALOGPS logs -6.06 ALOGPS solubility 5.54e-04 g/l ALOGPS logp 7.29 ChemAxon pka_strongest_acidic 13.9 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one ChemAxon average_mass 636.8993 ChemAxon mono_mass 636.460119024 ChemAxon smiles CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1 ChemAxon formula C37H64O8 ChemAxon inchi InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3 ChemAxon inchikey RAOZBXBUMCJFNW-UHFFFAOYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 175.19 ChemAxon polarizability 77.68 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59859 Specdb::MsMs 59860 Specdb::MsMs 59861 Specdb::MsMs 116076 Specdb::MsMs 116077 Specdb::MsMs 116078 Specdb::MsMs 2688110 Specdb::MsMs 2688111 Specdb::MsMs 2688112 Specdb::MsMs 2994275 Specdb::MsMs 2994276 Specdb::MsMs 2994277 Specdb::CMs 16360 Specdb::CMs 596200 Specdb::CMs 596201 Specdb::CMs 596202 Specdb::CMs 596203 Specdb::CMs 596204 Specdb::CMs 596205 Specdb::CMs 596206 Specdb::CMs 596207 Specdb::CMs 596208 Specdb::CMs 596209 Specdb::CMs 596210 Specdb::CMs 596211 Specdb::CMs 596212 Specdb::CMs 596213 Specdb::CMs 596214 Specdb::CMs 596215 Specdb::CMs 596216 Specdb::CMs 596217 Specdb::CMs 596218 Specdb::CMs 596219 Specdb::CMs 596220 Specdb::CMs 596221 Specdb::CMs 596222 Specdb::CMs 596223 HMDB32949 #<Reference:0x000055ce320434a8> Fruits Unknown generic