1.0 2010-04-08 22:06:41 UTC 2019-11-26 03:00:35 UTC FDB005455 alpha-Taraxasterol Alpha-taraxasterol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Alpha-taraxasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-taraxasterol can be found in fig, which makes alpha-taraxasterol a potential biomarker for the consumption of this food product. C30H50O 426.7174 426.386166222 (3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol (3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicen-3-ol [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H] InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25-,27-,28+,29-,30-/m1/s1 XWMMEBCFHUKHEX-OBMZSLFJSA-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 Secondary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol Triterpenoid logp 5.95 ALOGPS logs -6.32 ALOGPS solubility 2.06e-04 g/l ALOGPS logp 7.45 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol ChemAxon average_mass 426.7174 ChemAxon mono_mass 426.386166222 ChemAxon smiles [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H] ChemAxon formula C30H50O ChemAxon inchi InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25-,27-,28+,29-,30-/m1/s1 ChemAxon inchikey XWMMEBCFHUKHEX-OBMZSLFJSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 130.91 ChemAxon polarizability 54.01 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50412 Specdb::MsMs 50413 Specdb::MsMs 50414 Specdb::MsMs 170418 Specdb::MsMs 170419 Specdb::MsMs 170420 Specdb::MsMs 3601802 Specdb::MsMs 3601803 Specdb::MsMs 3601804 Specdb::MsMs 3601805 Specdb::MsMs 3601806 Specdb::MsMs 3601807 Fig Type 1 specific Ficus carica 3494