1.0 2010-04-08 22:14:13 UTC 2019-11-26 03:17:16 UTC FDB019231 Annoreticuin Acetogenin isolated from Annona reticulata (custard apple). Annoreticuin is found in fruits. C35H64O7 596.8785 596.465204402 5-methyl-3-{2,7,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 5-methyl-3-{2,7,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one 142488-56-0 CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 KMWNDWVUJGIBII-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 6.35 ALOGPS logs -5.53 ALOGPS solubility 1.75e-03 g/l ALOGPS melting_point Mp 75-77° logp 7.71 ChemAxon pka_strongest_acidic 13.85 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 5-methyl-3-{2,7,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one ChemAxon average_mass 596.8785 ChemAxon mono_mass 596.465204402 ChemAxon smiles CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCC(O)CC1=CC(C)OC1=O ChemAxon formula C35H64O7 ChemAxon inchi InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 ChemAxon inchikey KMWNDWVUJGIBII-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 169.34 ChemAxon polarizability 74.71 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13308 Specdb::CMs 46479 Specdb::CMs 456235 Specdb::CMs 456236 Specdb::CMs 456237 Specdb::CMs 456238 Specdb::CMs 456239 Specdb::CMs 456240 Specdb::CMs 456241 Specdb::CMs 456242 Specdb::CMs 456243 Specdb::CMs 456244 Specdb::CMs 456245 Specdb::CMs 456246 Specdb::CMs 456247 Specdb::CMs 456248 Specdb::CMs 456249 Specdb::CMs 456250 Specdb::CMs 456251 Specdb::CMs 456252 Specdb::CMs 456253 Specdb::CMs 456254 Specdb::CMs 456255 Specdb::CMs 456256 Specdb::CMs 456257 Specdb::MsMs 70971 Specdb::MsMs 70972 Specdb::MsMs 70973 Specdb::MsMs 129543 Specdb::MsMs 129544 Specdb::MsMs 129545 Specdb::MsMs 2758239 Specdb::MsMs 2758240 Specdb::MsMs 2758241 Specdb::MsMs 2950110 Specdb::MsMs 2950111 Specdb::MsMs 2950112 HMDB39605 #<Reference:0x000055ce31f551e0> Fruits Unknown generic