1.0 2010-04-08 22:10:28 UTC 2025-11-18 23:40:32 UTC FDB012997 Tomentosic acid Constituent of Bixa orellana (annatto) Tomentosic acid C30H48O6 504.6985 504.345089268 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 6753-23-7 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) IFIQVSCCFRXSJV-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 12-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Primary alcohols Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 3.50 ALOGPS logs -4.28 ALOGPS solubility 2.62e-02 g/l ALOGPS melting_point Mp 328-330° logp 3.09 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 504.6985 ChemAxon mono_mass 504.345089268 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O ChemAxon formula C30H48O6 ChemAxon inchi InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) ChemAxon inchikey IFIQVSCCFRXSJV-UHFFFAOYSA-N ChemAxon polar_surface_area 118.22 ChemAxon refractivity 138.2 ChemAxon polarizability 57.82 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11768 Specdb::MsMs 11769 Specdb::MsMs 11770 Specdb::MsMs 18440 Specdb::MsMs 18441 Specdb::MsMs 18442 Specdb::MsMs 2833428 Specdb::MsMs 2833429 Specdb::MsMs 2833430 Specdb::MsMs 2849557 Specdb::MsMs 2849558 Specdb::MsMs 2849559 Specdb::CMs 17692 Specdb::CMs 43896 HMDB0034501