1.0 2010-04-08 22:15:15 UTC 2019-11-26 03:19:26 UTC FDB020782 Isodesacetyluvaricin Isolated from Annona subspecies Isodesacetyluvaricin is found in fruits. 4-Deoxyasimicin Isodesacetyluvaricin Squamocin M C35H62O7 594.874 594.449554336 (5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-2,5-dihydrofuran-2-one (5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-5H-furan-2-one 98767-45-4 [H][C@@](O)(CCCCC(=O)CCCCC[C@@]([H])(O)[C@@]1([H])CC[C@@]([H])(O1)[C@@]([H])(O)CCCCCCCCCCCC)CC1=C[C@]([H])(C)OC1=O InChI=1S/C35H62O7/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/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33+,34+/m0/s1 QCICHLFBIUXRKT-LGNIXYCESA-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 Dialkyl ethers Enoate esters Hydrocarbon derivatives Ketones Lactones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxolanes Secondary alcohols 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 Ketone Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxolane Secondary alcohol logp 6.49 ALOGPS logs -5.78 ALOGPS solubility 9.79e-04 g/l ALOGPS logp 7.91 ChemAxon pka_strongest_acidic 13.31 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 594.874 ChemAxon mono_mass 594.449554336 ChemAxon smiles [H][C@@](O)(CCCCC(=O)CCCCC[C@@]([H])(O)[C@@]1([H])CC[C@@]([H])(O1)[C@@]([H])(O)CCCCCCCCCCCC)CC1=C[C@]([H])(C)OC1=O ChemAxon formula C35H62O7 ChemAxon inchi InChI=1S/C35H62O7/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/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33+,34+/m0/s1 ChemAxon inchikey QCICHLFBIUXRKT-LGNIXYCESA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 168.32 ChemAxon polarizability 72.86 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3599177 Specdb::MsMs 3599178 Specdb::MsMs 3599179 Specdb::MsMs 3600389 Specdb::MsMs 3600390 Specdb::MsMs 3600391 HMDB30940 #<Reference:0x000055ce3295d818> Fruits Unknown generic