1.0 2010-04-08 22:10:04 UTC 2025-11-18 23:35:18 UTC FDB012256 Rolliacocin Constituent of the unripe fruit of Rollinia mucosa (biriba). Rolliacocin is found in alcoholic beverages and fruits. C35H64O7 596.8785 596.465204402 5-methyl-3-{2,9,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 5-methyl-3-{2,9,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(O)CCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 RWCQAHGQURURKQ-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 6.33 ALOGPS logs -5.55 ALOGPS solubility 1.70e-03 g/l ALOGPS logp 7.71 ChemAxon pka_strongest_acidic 13.85 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 5-methyl-3-{2,9,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one ChemAxon average_mass 596.8785 ChemAxon mono_mass 596.465204402 ChemAxon smiles CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(O)CCCCCCC(O)CC1=CC(C)OC1=O ChemAxon formula C35H64O7 ChemAxon inchi InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 ChemAxon inchikey RWCQAHGQURURKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 169.34 ChemAxon polarizability 75.11 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15886 Specdb::CMs 43653 Specdb::CMs 456037 Specdb::CMs 456038 Specdb::CMs 456039 Specdb::CMs 456040 Specdb::CMs 456041 Specdb::CMs 456042 Specdb::CMs 456043 Specdb::CMs 456044 Specdb::CMs 456045 Specdb::CMs 456046 Specdb::CMs 456047 Specdb::CMs 456048 Specdb::CMs 456049 Specdb::CMs 456050 Specdb::CMs 456051 Specdb::CMs 456052 Specdb::CMs 456053 Specdb::CMs 456054 Specdb::CMs 456055 Specdb::CMs 456056 Specdb::CMs 456057 Specdb::CMs 456058 Specdb::CMs 456059 Specdb::MsMs 10415 Specdb::MsMs 10416 Specdb::MsMs 10417 Specdb::MsMs 17087 Specdb::MsMs 17088 Specdb::MsMs 17089 Specdb::MsMs 2346224 Specdb::MsMs 2346225 Specdb::MsMs 2346226 Specdb::MsMs 2592811 Specdb::MsMs 2592812 Specdb::MsMs 2592813 HMDB34018 #<Reference:0x000055ce306456f0> Alcoholic beverages Unknown generic Fruits Unknown generic