1.0 2010-04-08 22:07:29 UTC 2025-11-18 23:04:16 UTC FDB007172 Polypodine B Polypodine b belongs to hydroxy bile acids, alcohols and derivatives class of compounds. Those are bile acids, alcohols or derivatives bearing at least hydroxyl group. Polypodine b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Polypodine b can be found in lambsquarters and spinach, which makes polypodine b a potential biomarker for the consumption of these food products. C27H44O8 496.6335 496.303618384 4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one 4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3 GMFLGNRCCFYOKL-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. Hydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 14-hydroxysteroids 3-hydroxy delta-7-steroids 6-oxosteroids Cholesterols and derivatives Cyclic alcohols and derivatives Cyclohexenones Delta-7-steroids Hydrocarbon derivatives Organic oxides Polyols Secondary alcohols Tertiary alcohols 14-hydroxysteroid 2-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid 25-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid 5-hydroxysteroid 6-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cholestane-skeleton Cholesterol Cholesterol-skeleton Cyclic alcohol Cyclohexenone Delta-7-steroid Hexahydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Polyol Secondary alcohol Tertiary alcohol logp 0.93 ALOGPS logs -2.72 ALOGPS solubility 9.55e-01 g/l ALOGPS logp -0.21 ChemAxon pka_strongest_acidic 12.49 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one ChemAxon average_mass 496.6335 ChemAxon mono_mass 496.303618384 ChemAxon smiles CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C ChemAxon formula C27H44O8 ChemAxon inchi InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3 ChemAxon inchikey GMFLGNRCCFYOKL-UHFFFAOYSA-N ChemAxon polar_surface_area 158.68 ChemAxon refractivity 130.23 ChemAxon polarizability 54.38 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91515 Specdb::MsMs 91516 Specdb::MsMs 91517 Specdb::MsMs 154914 Specdb::MsMs 154915 Specdb::MsMs 154916 Specdb::MsMs 3603767 Specdb::MsMs 3603768 Specdb::MsMs 3603769 Specdb::MsMs 3603770 Specdb::MsMs 3603771 Specdb::MsMs 3603772 Lambsquarters Type 1 specific Chenopodium album 3559 Spinach Type 1 specific Spinacia oleracea 3562