1.0 2010-04-08 22:11:28 UTC 2019-11-26 03:10:47 UTC FDB014802 Squamoxinone C Constituent of Annona squamosa (sugar apple). Squamoxinone C is found in fruits. C35H64O7 596.8785 596.465204402 5-{7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one 5-{7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one 255901-22-5 CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-16-21-31(38)33-23-24-34(42-33)32(39)22-17-12-14-19-29(37)18-13-10-11-15-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 OSJHMIVGKCXWHH-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 6.60 ALOGPS logs -5.90 ALOGPS solubility 7.53e-04 g/l ALOGPS logp 7.5 ChemAxon pka_strongest_acidic 13.9 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 5-{7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one ChemAxon average_mass 596.8785 ChemAxon mono_mass 596.465204402 ChemAxon smiles CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1 ChemAxon formula C35H64O7 ChemAxon inchi InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-16-21-31(38)33-23-24-34(42-33)32(39)22-17-12-14-19-29(37)18-13-10-11-15-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 ChemAxon inchikey OSJHMIVGKCXWHH-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 167.49 ChemAxon polarizability 75.1 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45597 Specdb::MsMs 45598 Specdb::MsMs 45599 Specdb::MsMs 156639 Specdb::MsMs 156640 Specdb::MsMs 156641 Specdb::MsMs 2372868 Specdb::MsMs 2372869 Specdb::MsMs 2372870 Specdb::MsMs 2565486 Specdb::MsMs 2565487 Specdb::MsMs 2565488 Specdb::CMs 24467 Specdb::CMs 44676 Specdb::CMs 456095 Specdb::CMs 456096 Specdb::CMs 456097 Specdb::CMs 456098 Specdb::CMs 456099 Specdb::CMs 456100 Specdb::CMs 456101 Specdb::CMs 456102 Specdb::CMs 456103 Specdb::CMs 456104 Specdb::CMs 456105 Specdb::CMs 456106 Specdb::CMs 456107 Specdb::CMs 456108 Specdb::CMs 456109 Specdb::CMs 456110 Specdb::CMs 456111 Specdb::CMs 456112 Specdb::CMs 456113 Specdb::CMs 456114 Specdb::CMs 456115 Specdb::CMs 456116 Specdb::CMs 456117 HMDB35994 #<Reference:0x000055ce321aae18> Fruits Unknown generic