1.0 2010-04-08 22:11:08 UTC 2019-11-26 03:09:40 UTC FDB014213 Asitrocinone Constituent of the seeds of Asimina triloba (pawpaw). Asitrocinone is found in fruits. C35H64O7 596.8785 596.465204402 5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one 5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 FUIXSBBJEDTCNV-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 6.62 ALOGPS logs -5.90 ALOGPS solubility 7.44e-04 g/l ALOGPS logp 7.5 ChemAxon pka_strongest_acidic 13.88 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one ChemAxon average_mass 596.8785 ChemAxon mono_mass 596.465204402 ChemAxon smiles CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1 ChemAxon formula C35H64O7 ChemAxon inchi InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 ChemAxon inchikey FUIXSBBJEDTCNV-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 167.49 ChemAxon polarizability 74.9 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23328 Specdb::CMs 44427 Specdb::CMs 456061 Specdb::CMs 456062 Specdb::CMs 456063 Specdb::CMs 456064 Specdb::CMs 456065 Specdb::CMs 456066 Specdb::CMs 456067 Specdb::CMs 456068 Specdb::CMs 456069 Specdb::CMs 456070 Specdb::CMs 456071 Specdb::CMs 456072 Specdb::CMs 456073 Specdb::CMs 456074 Specdb::CMs 456075 Specdb::CMs 456076 Specdb::CMs 456077 Specdb::CMs 456078 Specdb::CMs 456079 Specdb::CMs 456080 Specdb::CMs 456081 Specdb::CMs 456082 Specdb::CMs 456083 Specdb::MsMs 68469 Specdb::MsMs 68470 Specdb::MsMs 68471 Specdb::MsMs 126513 Specdb::MsMs 126514 Specdb::MsMs 126515 Specdb::MsMs 2696175 Specdb::MsMs 2696176 Specdb::MsMs 2696177 Specdb::MsMs 2982428 Specdb::MsMs 2982429 Specdb::MsMs 2982430 HMDB35521 #<Reference:0x000055ce327ad7e8> Fruits Unknown generic