1.0 2010-04-08 22:11:56 UTC 2019-11-26 03:11:53 UTC FDB015578 (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid Constituent of apple skin. (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid is found in pomes. C30H46O5 486.6832 486.334524582 (1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,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 (1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,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][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1 UYHSBQDAYWOYNS-LDQQKAIHSA-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 alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol Triterpenoid logp 5.10 ALOGPS logs -5.17 ALOGPS solubility 3.31e-03 g/l ALOGPS logp 4.96 ChemAxon pka_strongest_acidic 4.64 ChemAxon pka_strongest_basic -0.68 ChemAxon iupac (1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,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 486.6832 ChemAxon mono_mass 486.334524582 ChemAxon smiles [H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O ChemAxon formula C30H46O5 ChemAxon inchi InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1 ChemAxon inchikey UYHSBQDAYWOYNS-LDQQKAIHSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 136.05 ChemAxon polarizability 55.79 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23517 Specdb::CMs 44955 Specdb::CMs 130474 Specdb::CMs 138208 Specdb::MsMs 100299 Specdb::MsMs 100300 Specdb::MsMs 100301 Specdb::MsMs 165588 Specdb::MsMs 165589 Specdb::MsMs 165590 Specdb::MsMs 2295240 Specdb::MsMs 2295241 Specdb::MsMs 2295242 Specdb::MsMs 2640499 Specdb::MsMs 2640500 Specdb::MsMs 2640501 HMDB36652 #<Reference:0x000055ce30276998> Pomes Unknown generic