1.0 2010-04-08 22:11:51 UTC 2019-11-26 03:11:37 UTC FDB015467 Valerenolic acid Constituent of the roots of Valeriana officinalis (valerian). Valerenolic acid is found in tea, fats and oils, and herbs and spices. Hydroxyvalerenic acid Valerenolic acid C15H22O3 250.3334 250.15689457 (2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid (2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid 1619-16-5 CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CC(O)C12 InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+ XJNQXTISSHEQKD-UXBLZVDNSA-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 Secondary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid logp 1.88 ALOGPS logs -3.11 ALOGPS solubility 1.93e-01 g/l ALOGPS logp 2.29 ChemAxon pka_strongest_acidic 4.88 ChemAxon pka_strongest_basic -0.95 ChemAxon iupac (2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid ChemAxon average_mass 250.3334 ChemAxon mono_mass 250.15689457 ChemAxon smiles CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CC(O)C12 ChemAxon formula C15H22O3 ChemAxon inchi InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+ ChemAxon inchikey XJNQXTISSHEQKD-UXBLZVDNSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 71.64 ChemAxon polarizability 27.9 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12055 Specdb::CMs 44906 Specdb::CMs 137344 Specdb::CMs 145078 Specdb::MsMs 292543 Specdb::MsMs 292544 Specdb::MsMs 292545 Specdb::MsMs 332776 Specdb::MsMs 332777 Specdb::MsMs 332778 Specdb::MsMs 2367520 Specdb::MsMs 2367521 Specdb::MsMs 2367522 Specdb::MsMs 2598883 Specdb::MsMs 2598884 Specdb::MsMs 2598885 HMDB36563 #<Reference:0x000055ce32791048> 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