1.0 2010-04-08 22:15:10 UTC 2019-11-26 03:19:15 UTC FDB020661 Purpureacin 2 Isolated from Rollinia mucosa (biriba) and Annona purpurea. Purpureacin 2 is found in alcoholic beverages and fruits. 12-Hydroxybullatacin C37H66O8 638.9151 638.475769088 5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one 149990-60-3 CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 DDFDZKSKODBLSR-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 5.77 ALOGPS logs -5.57 ALOGPS solubility 1.72e-03 g/l ALOGPS logp 7.3 ChemAxon pka_strongest_acidic 13.83 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one ChemAxon average_mass 638.9151 ChemAxon mono_mass 638.475769088 ChemAxon smiles CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O ChemAxon formula C37H66O8 ChemAxon inchi InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 ChemAxon inchikey DDFDZKSKODBLSR-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 178.07 ChemAxon polarizability 79.39 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15065 Specdb::CMs 601747 Specdb::CMs 601748 Specdb::CMs 601749 Specdb::CMs 601750 Specdb::CMs 601751 Specdb::CMs 601752 Specdb::CMs 601753 Specdb::CMs 601754 Specdb::CMs 601755 Specdb::CMs 601756 Specdb::CMs 601757 Specdb::CMs 601758 Specdb::CMs 601759 Specdb::CMs 601760 Specdb::CMs 601761 Specdb::CMs 601762 Specdb::CMs 601763 Specdb::CMs 601764 Specdb::CMs 601765 Specdb::CMs 601766 Specdb::CMs 601767 Specdb::CMs 601768 Specdb::CMs 601769 Specdb::CMs 601770 Specdb::MsMs 299395 Specdb::MsMs 299396 Specdb::MsMs 299397 Specdb::MsMs 341395 Specdb::MsMs 341396 Specdb::MsMs 341397 Specdb::MsMs 3058441 Specdb::MsMs 3058442 Specdb::MsMs 3058443 Specdb::MsMs 3107843 Specdb::MsMs 3107844 Specdb::MsMs 3107845 HMDB40839 #<Reference:0x000055ce332fac18> Alcoholic beverages Unknown generic Fruits Unknown generic