1.0 2010-04-08 22:14:48 UTC 2019-11-26 03:18:30 UTC FDB020120 Columbaridione Constituent of Salvia columbariae (California chia). Columbaridione is found in herbs and spices, beverages, and common sage. C20H24O5 344.4016 344.162373878 4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione 4-hydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione 156162-09-3 CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3 ZGIOOTXNBWWRKD-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Diterpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Azaphilones Carboxylic acid esters Delta valerolactones Dihydropyranones Diterpenoids Enols Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Vinylogous acids Aliphatic heteropolycyclic compound Azaphilone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dihydropyranone Diterpene lactone Diterpenoid Enol Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pyran Vinylogous acid logp 2.58 ALOGPS logs -3.81 ALOGPS solubility 5.36e-02 g/l ALOGPS logp 3.36 ChemAxon pka_strongest_acidic 8.31 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione ChemAxon average_mass 344.4016 ChemAxon mono_mass 344.162373878 ChemAxon smiles CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O ChemAxon formula C20H24O5 ChemAxon inchi InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3 ChemAxon inchikey ZGIOOTXNBWWRKD-UHFFFAOYSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 92.35 ChemAxon polarizability 36.46 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16930 Specdb::CMs 46761 Specdb::CMs 154189 Specdb::MsMs 303451 Specdb::MsMs 303452 Specdb::MsMs 303453 Specdb::MsMs 346402 Specdb::MsMs 346403 Specdb::MsMs 346404 Specdb::MsMs 2756955 Specdb::MsMs 2756956 Specdb::MsMs 2756957 Specdb::MsMs 2948838 Specdb::MsMs 2948839 Specdb::MsMs 2948840 HMDB40388 #<Reference:0x000055ce335ec5e8> Beverages Unknown generic Common sage Type 1 specific Salvia officinalis 38868 Herbs and Spices Unknown generic