1.0 2010-04-08 22:13:44 UTC 2019-11-26 03:16:12 UTC FDB018463 (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol Constituent of Tricholoma matsutake (matsutake) and Lepista nuda (wood blewit). (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol is found in mushrooms. (-)-5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol 5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol C28H44O4 444.6466 444.323959896 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-ene-2,16-diol 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-ene-2,16-diol 348611-57-4 CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ XCRHWCBOUDKLGM-BQYQJAHWSA-N belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Ergostane steroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic heteropolycyclic compounds 1,2-dioxolanes Cyclic alcohols and derivatives Dialkyl peroxides Hydrocarbon derivatives Oxacyclic compounds Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl peroxide Ergostane-skeleton Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Ortho-dioxolane Oxacycle Secondary alcohol logp 4.96 ALOGPS logs -5.40 ALOGPS solubility 1.79e-03 g/l ALOGPS logp 5.23 ChemAxon pka_strongest_acidic 13.45 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-ene-2,16-diol ChemAxon average_mass 444.6466 ChemAxon mono_mass 444.323959896 ChemAxon smiles CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 ChemAxon formula C28H44O4 ChemAxon inchi InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ ChemAxon inchikey XCRHWCBOUDKLGM-BQYQJAHWSA-N ChemAxon polar_surface_area 58.92 ChemAxon refractivity 127.92 ChemAxon polarizability 52.46 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19703 Specdb::CMs 46179 Specdb::CMs 150450 Specdb::MsMs 47703 Specdb::MsMs 47704 Specdb::MsMs 47705 Specdb::MsMs 130401 Specdb::MsMs 130402 Specdb::MsMs 130403 Specdb::MsMs 2337775 Specdb::MsMs 2337776 Specdb::MsMs 2337777 Specdb::MsMs 2624546 Specdb::MsMs 2624547 Specdb::MsMs 2624548 HMDB38977 #<Reference:0x000055ce3176b3d0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322