1.0 2010-04-08 22:10:47 UTC 2019-11-26 03:08:35 UTC FDB013557 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid Constituent of elemi resin (from Canarium subspecies). Flavouring agent. 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid is found in herbs and spices. C30H48O3 456.7003 456.360345402 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid 341035-17-4 CC(C)=CCCC(C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(O)=O InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33) CGPBVNAIDFBRJG-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds 3-hydroxy delta-7-steroids Carbonyl compounds Carboxylic acids Cholesterols and derivatives Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Monohydroxy bile acids, alcohols and derivatives Organic oxides Secondary alcohols Steroid acids Unsaturated fatty acids 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Cholestane-skeleton Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-7-steroid Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Steroid acid Triterpenoid Unsaturated fatty acid logp 7.08 ALOGPS logs -5.41 ALOGPS solubility 1.78e-03 g/l ALOGPS logp 6.69 ChemAxon pka_strongest_acidic 4.85 ChemAxon pka_strongest_basic -0.81 ChemAxon iupac 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid ChemAxon average_mass 456.7003 ChemAxon mono_mass 456.360345402 ChemAxon smiles CC(C)=CCCC(C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(O)=O ChemAxon formula C30H48O3 ChemAxon inchi InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33) ChemAxon inchikey CGPBVNAIDFBRJG-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 136.5 ChemAxon polarizability 54.9 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70206 Specdb::MsMs 70207 Specdb::MsMs 70208 Specdb::MsMs 128655 Specdb::MsMs 128656 Specdb::MsMs 128657 Specdb::MsMs 2435293 Specdb::MsMs 2435294 Specdb::MsMs 2435295 Specdb::MsMs 2526921 Specdb::MsMs 2526922 Specdb::MsMs 2526923 Specdb::CMs 15628 Specdb::CMs 44113 Specdb::CMs 132992 Specdb::CMs 140726 HMDB34962 #<Reference:0x000055ce30587308> Herbs and Spices Unknown generic