1.0 2010-04-08 22:11:58 UTC 2019-11-26 03:11:58 UTC FDB015632 Ineketone Isolated from Oryza sativa (rice). Ineketone is found in cereals and cereal products and rice. Ineketone C20H30O3 318.457 318.219494826 (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-3,4,4a,5,6,10-hexahydro-2H-phenanthren-9-one 62574-18-9 CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 BWRPYSJNBVBIRP-FLFBIERCSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Hydrophenanthrenes Ketones Organic oxides Secondary alcohols Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Diterpenoid Hydrocarbon derivative Hydrophenanthrene Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Secondary alcohol Tertiary alcohol Diterpenoids (C20) phenanthrenes logp 2.71 ALOGPS logs -3.81 ALOGPS solubility 4.91e-02 g/l ALOGPS melting_point Mp 206-209° logp 3.05 ChemAxon pka_strongest_acidic 13.87 ChemAxon pka_strongest_basic -3 ChemAxon iupac (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one ChemAxon average_mass 318.457 ChemAxon mono_mass 318.219494826 ChemAxon smiles CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O ChemAxon formula C20H30O3 ChemAxon inchi InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 ChemAxon inchikey BWRPYSJNBVBIRP-FLFBIERCSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 92.12 ChemAxon polarizability 36.47 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21765 Specdb::CMs 44981 Specdb::CMs 135560 Specdb::CMs 143294 Specdb::MsMs 241465 Specdb::MsMs 241466 Specdb::MsMs 241467 Specdb::MsMs 243520 Specdb::MsMs 243521 Specdb::MsMs 243522 Specdb::MsMs 2470920 Specdb::MsMs 2470921 Specdb::MsMs 2470922 Specdb::MsMs 2495489 Specdb::MsMs 2495490 Specdb::MsMs 2495491 HMDB36698 #<Reference:0x000055ce32e03188> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Rice Type 1 specific Oryza sativa 4530 0.0003 0.0003 0.0003 mg/100 g