1.0 2010-04-08 22:06:14 UTC 2025-11-18 22:56:20 UTC FDB004442 R1-Barrigenol R1-barrigenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. R1-barrigenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). R1-barrigenol can be found in tea, which makes r1-barrigenol a potential biomarker for the consumption of this food product. C30H50O6 506.7144 506.360739332 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,6,10-pentol CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3 DZVVEETZRZUXLI-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 Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Primary alcohols Secondary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Triterpenoid logp 3.11 ALOGPS logs -3.63 ALOGPS solubility 1.19e-01 g/l ALOGPS logp 1.82 ChemAxon pka_strongest_acidic 13.03 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol ChemAxon average_mass 506.7144 ChemAxon mono_mass 506.360739332 ChemAxon smiles CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O ChemAxon formula C30H50O6 ChemAxon inchi InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3 ChemAxon inchikey DZVVEETZRZUXLI-UHFFFAOYSA-N ChemAxon polar_surface_area 121.38 ChemAxon refractivity 139.13 ChemAxon polarizability 58.3 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 65043 Specdb::MsMs 65044 Specdb::MsMs 65045 Specdb::MsMs 122361 Specdb::MsMs 122362 Specdb::MsMs 122363 Specdb::MsMs 3600515 Specdb::MsMs 3600516 Specdb::MsMs 3600517 Specdb::MsMs 3600518 Specdb::MsMs 3600519 Specdb::MsMs 3600520 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442