1.0 2010-04-08 22:04:53 UTC 2019-11-26 02:56:10 UTC FDB001244 Muricatin A Constituent of Annona muricata (soursop). Muricatin A is found in fruits. C35H64O8 612.8779 612.460119024 3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one 3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-5H-furan-2-one 160262-48-6 CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-10-15-28(36)16-13-14-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-12-9-11-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 PUEQYPBAQMXBCO-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 5.22 ALOGPS logs -5.18 ALOGPS solubility 4.04e-03 g/l ALOGPS melting_point Mp 83° logp 6.32 ChemAxon pka_strongest_acidic 13.69 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 612.8779 ChemAxon mono_mass 612.460119024 ChemAxon smiles CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 ChemAxon formula C35H64O8 ChemAxon inchi InChI=1S/C35H64O8/c1-3-4-5-6-7-8-10-15-28(36)16-13-14-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-12-9-11-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 ChemAxon inchikey PUEQYPBAQMXBCO-UHFFFAOYSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 171.01 ChemAxon polarizability 74.7 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91818 Specdb::MsMs 91819 Specdb::MsMs 91820 Specdb::MsMs 155301 Specdb::MsMs 155302 Specdb::MsMs 155303 Specdb::MsMs 2704109 Specdb::MsMs 2704110 Specdb::MsMs 2704111 Specdb::MsMs 3002086 Specdb::MsMs 3002087 Specdb::MsMs 3002088 Specdb::CMs 24462 Specdb::CMs 41668 Specdb::CMs 529030 Specdb::CMs 529031 Specdb::CMs 529032 Specdb::CMs 529033 Specdb::CMs 529034 Specdb::CMs 529035 Specdb::CMs 529036 Specdb::CMs 529037 Specdb::CMs 529038 Specdb::CMs 529039 Specdb::CMs 529040 Specdb::CMs 529041 Specdb::CMs 529042 Specdb::CMs 529043 Specdb::CMs 529044 Specdb::CMs 529045 Specdb::CMs 529046 Specdb::CMs 529047 Specdb::CMs 529048 Specdb::CMs 529049 Specdb::CMs 529050 Specdb::CMs 529051 Specdb::CMs 529052 HMDB29964 Fruits Unknown generic