1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:21 UTC FDB011730 (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol Constituent of Lentinula edodes (shiitake). (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol is found in mushrooms. C29H48O4 460.689 460.355260024 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol 243449-55-0 CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C29H48O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,25,30-33H,8-13,16H2,1-7H3/b18-14+ OVIAMXWKHLHCOK-NBVRZTHBSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ergosterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic homopolycyclic compounds 3-hydroxy delta-7-steroids 6-hydroxysteroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 3-hydroxy-delta-7-steroid 3-hydroxysteroid 5-hydroxysteroid 6-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Delta-7-steroid Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Tertiary alcohol logp 4.02 ALOGPS logs -4.55 ALOGPS solubility 1.30e-02 g/l ALOGPS logp 4.13 ChemAxon pka_strongest_acidic 12.98 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,5,7,8-tetrol ChemAxon average_mass 460.689 ChemAxon mono_mass 460.355260024 ChemAxon smiles CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C ChemAxon formula C29H48O4 ChemAxon inchi InChI=1S/C29H48O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,25,30-33H,8-13,16H2,1-7H3/b18-14+ ChemAxon inchikey OVIAMXWKHLHCOK-NBVRZTHBSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 134.63 ChemAxon polarizability 54.11 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17938 Specdb::CMs 43400 Specdb::CMs 134200 Specdb::CMs 141934 Specdb::MsMs 72900 Specdb::MsMs 72901 Specdb::MsMs 72902 Specdb::MsMs 131946 Specdb::MsMs 131947 Specdb::MsMs 131948 Specdb::MsMs 2285731 Specdb::MsMs 2285732 Specdb::MsMs 2285733 Specdb::MsMs 3083157 Specdb::MsMs 3083158 Specdb::MsMs 3083159 HMDB33634 #<Reference:0x000055ce330baae8> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322