1.0 2020-04-02 17:43:35 UTC 2025-11-19 03:07:44 UTC FDB097267 Deoxylactucin (8-) C43H86NO8P 776.134 775.609105731 (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 8-deoxylactucin [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 RVFNLUBQFSKSDF-VQJSHJPSSA-N belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Gamma butyrolactones Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Aliphatic heteropolycyclic compounds Enoate esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Primary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Gamma butyrolactone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol Tetrahydrofuran Guaianolide sesquiterpene lactone logp 0.99 ALOGPS logs -2.39 ALOGPS solubility 1.05e+00 g/l ALOGPS logp 1.33 ChemAxon pka_strongest_acidic 13.39 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione ChemAxon average_mass 776.134 ChemAxon mono_mass 775.609105731 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C43H86NO8P ChemAxon inchi InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 ChemAxon inchikey RVFNLUBQFSKSDF-VQJSHJPSSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 70.29 ChemAxon polarizability 27.16 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239782 Specdb::MsMs 239783 Specdb::MsMs 239784 Specdb::MsMs 241837 Specdb::MsMs 241838 Specdb::MsMs 241839 Chicory Type 1 specific Cichorium intybus 13427 Lettuce Type 1 specific Lactuca sativa 4236 Milk (Cow) Type 2 specific 59.936125 378.0 0.2 uM