1.0 2010-04-08 22:10:52 UTC 2025-11-19 00:30:54 UTC FDB013704 Rotundic acid Rotundic acid, also known as rotundate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Rotundic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Rotundic acid can be found in olive, which makes rotundic acid a potential biomarker for the consumption of this food product. Barbinervic acid Rotundic acid C30H48O5 488.6991 488.350174646 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,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-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 20137-37-5 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34) YLHQFGOOMKJFLP-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 Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Primary alcohols Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Steroid Tertiary alcohol Triterpenoid logp 4.91 ALOGPS logs -4.77 ALOGPS solubility 8.29e-03 g/l ALOGPS logp 4.06 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,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 488.6991 ChemAxon mono_mass 488.350174646 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O ChemAxon formula C30H48O5 ChemAxon inchi InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34) ChemAxon inchikey YLHQFGOOMKJFLP-UHFFFAOYSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 137.08 ChemAxon polarizability 56.63 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76674 Specdb::MsMs 76675 Specdb::MsMs 76676 Specdb::MsMs 136572 Specdb::MsMs 136573 Specdb::MsMs 136574 Specdb::CMs 104222 Specdb::CMs 116189 Specdb::CMs 966555 Specdb::CMs 966556 Specdb::CMs 966557 Specdb::CMs 966558 Specdb::CMs 966559 Specdb::CMs 966560 Specdb::CMs 966561 Specdb::CMs 966562 Specdb::CMs 966563 Specdb::CMs 966564 Specdb::CMs 966565 Specdb::CMs 966566 Specdb::CMs 966567 Specdb::CMs 966568 Specdb::CMs 966569 Specdb::CMs 966570 Specdb::CMs 966571 Specdb::CMs 966572 Specdb::CMs 966573 Specdb::CMs 966574 Specdb::CMs 966575 Specdb::CMs 966576 Specdb::CMs 966577 605807 Olive Type 1 specific Olea europaea 4146