1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:17 UTC FDB001309 Valerenic acid Constituent of Valeriana officinalis (valerian) Valerenic acid is a sesquiterpenoid constituent of the essential oil of the Valerian plant. Valerenic acid is found in tea, fats and oils, and herbs and spices. IMU C15H22O2 234.334 234.161979948 (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid valerenic acid 3569-10-6 CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ FEBNTWHYQKGEIQ-DHZHZOJOSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 4.15 ALOGPS logs -3.23 ALOGPS solubility 1.38e-01 g/l ALOGPS melting_point Mp 140-142° logp 3.6 ChemAxon pka_strongest_acidic 5.06 ChemAxon iupac (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid ChemAxon average_mass 234.334 ChemAxon mono_mass 234.161979948 ChemAxon smiles CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12 ChemAxon formula C15H22O2 ChemAxon inchi InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ ChemAxon inchikey FEBNTWHYQKGEIQ-DHZHZOJOSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 70.05 ChemAxon polarizability 26.97 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19445 Specdb::CMs 41697 Specdb::CMs 130786 Specdb::CMs 138520 Specdb::MsMs 309232 Specdb::MsMs 309233 Specdb::MsMs 309234 Specdb::MsMs 353602 Specdb::MsMs 353603 Specdb::MsMs 353604 Specdb::MsMs 2698896 Specdb::MsMs 2698897 Specdb::MsMs 2698898 Specdb::MsMs 2983496 Specdb::MsMs 2983497 Specdb::MsMs 2983498 HMDB30016 #<Reference:0x000055ce2d922d80> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442