1.0 2010-04-08 22:07:39 UTC 2025-11-18 23:04:59 UTC FDB007531 3-Oxo-olean-12-en-28-oic acid 3-oxo-olean-12-en-28-oic acid is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 3-oxo-olean-12-en-28-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-oxo-olean-12-en-28-oic acid can be found in common grape, which makes 3-oxo-olean-12-en-28-oic acid a potential biomarker for the consumption of this food product. C30H46O3 454.695 454.344695341 (4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid [H]C12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2([H])[C@@]3(C)CCC(=O)C(C)(C)C3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1 FMIMFCRXYXVFTA-YUVMXPMLSA-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 Carboxylic acids Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Triterpenoid logp 7.15 ALOGPS logs -5.93 ALOGPS solubility 5.32e-04 g/l ALOGPS logp 7.16 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac (4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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 454.695 ChemAxon mono_mass 454.344695341 ChemAxon smiles [H]C12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2([H])[C@@]3(C)CCC(=O)C(C)(C)C3([H])CC[C@@]12C)C(O)=O ChemAxon formula C30H46O3 ChemAxon inchi InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1 ChemAxon inchikey FMIMFCRXYXVFTA-YUVMXPMLSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 132.8 ChemAxon polarizability 54.14 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 65418 Specdb::MsMs 65419 Specdb::MsMs 65420 Specdb::MsMs 122817 Specdb::MsMs 122818 Specdb::MsMs 122819 Specdb::MsMs 3604091 Specdb::MsMs 3604092 Specdb::MsMs 3604093 Specdb::MsMs 3604094 Specdb::MsMs 3604095 Specdb::MsMs 3604096 Common grape Type 1 specific Vitis vinifera 29760