1.0 2010-04-08 22:11:04 UTC 2019-11-26 03:09:29 UTC FDB014073 Cohibin D Constituent of Annona muricata (soursop). Cohibin D is found in fruits. C37H68O4 576.9334 576.511760664 3-[(16E)-12,13-dihydroxydotriacont-16-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 3-[(16E)-12,13-dihydroxydotriacont-16-en-1-yl]-5-methyl-5H-furan-2-one CCCCCCCCCCCCCCC\C=C\CCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21+ JGXOAQHUFINOAQ-DARPEHSRSA-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 1,2-diols Butenolides Carbonyl compounds Enoate esters Hydrocarbon derivatives Lactones Long-chain fatty alcohols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Secondary alcohols 1,2-diol 2-furanone Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Annonaceae acetogenin skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Hydrocarbon derivative Lactone Long chain fatty alcohol Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol logp 10.08 ALOGPS logs -7.12 ALOGPS solubility 4.39e-05 g/l ALOGPS logp 12.31 ChemAxon pka_strongest_acidic 13.88 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-[(16E)-12,13-dihydroxydotriacont-16-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 576.9334 ChemAxon mono_mass 576.511760664 ChemAxon smiles CCCCCCCCCCCCCCC\C=C\CCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O ChemAxon formula C37H68O4 ChemAxon inchi InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21+ ChemAxon inchikey JGXOAQHUFINOAQ-DARPEHSRSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 176.8 ChemAxon polarizability 77.8 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12711 Specdb::CMs 44373 Specdb::CMs 282461 Specdb::CMs 377638 Specdb::CMs 377639 Specdb::CMs 377640 Specdb::CMs 377641 Specdb::CMs 377642 Specdb::MsMs 88731 Specdb::MsMs 88732 Specdb::MsMs 88733 Specdb::MsMs 151521 Specdb::MsMs 151522 Specdb::MsMs 151523 Specdb::MsMs 2696940 Specdb::MsMs 2696941 Specdb::MsMs 2696942 Specdb::MsMs 2981690 Specdb::MsMs 2981691 Specdb::MsMs 2981692 HMDB35398 #<Reference:0x000055ce30f24438> Fruits Unknown generic