1.0 2010-04-08 22:15:20 UTC 2019-11-26 03:19:36 UTC FDB020907 Muricatetrocin B Constituent of Annona muricata (soursop) and Rollinia mucosa (biriba). Muricatetrocin B is found in alcoholic beverages and fruits. Muricatetrocin B C35H64O7 596.8785 596.465204402 3-{2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one 3-{2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl}-5-methyl-5H-furan-2-one 182074-34-6 CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 YPSCFXUHUJPNHJ-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 6.36 ALOGPS logs -5.54 ALOGPS solubility 1.70e-03 g/l ALOGPS melting_point Mp 89-90° logp 7.71 ChemAxon pka_strongest_acidic 13.69 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 3-{2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 596.8785 ChemAxon mono_mass 596.465204402 ChemAxon smiles CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 ChemAxon formula C35H64O7 ChemAxon inchi InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 ChemAxon inchikey YPSCFXUHUJPNHJ-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 169.34 ChemAxon polarizability 74.65 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13147 Specdb::CMs 42467 Specdb::CMs 455917 Specdb::CMs 455918 Specdb::CMs 455919 Specdb::CMs 455920 Specdb::CMs 455921 Specdb::CMs 455922 Specdb::CMs 455923 Specdb::CMs 455924 Specdb::CMs 455925 Specdb::CMs 455926 Specdb::CMs 455927 Specdb::CMs 455928 Specdb::CMs 455929 Specdb::CMs 455930 Specdb::CMs 455931 Specdb::CMs 455932 Specdb::CMs 455933 Specdb::CMs 455934 Specdb::CMs 455935 Specdb::CMs 455936 Specdb::CMs 455937 Specdb::CMs 455938 Specdb::CMs 455939 Specdb::MsMs 6554 Specdb::MsMs 6555 Specdb::MsMs 6556 Specdb::MsMs 6794 Specdb::MsMs 6795 Specdb::MsMs 6796 Specdb::MsMs 13226 Specdb::MsMs 13227 Specdb::MsMs 13228 Specdb::MsMs 13466 Specdb::MsMs 13467 Specdb::MsMs 13468 Specdb::MsMs 2681643 Specdb::MsMs 2681644 Specdb::MsMs 2681645 Specdb::MsMs 3026556 Specdb::MsMs 3026557 Specdb::MsMs 3026558 HMDB31395 #<Reference:0x000055ce3358e830> Alcoholic beverages Unknown generic Fruits Unknown generic