1.0 2010-04-08 22:09:14 UTC 2019-11-26 03:03:57 UTC FDB010648 (3beta,5alpha,6alpha,7beta,14alpha,22E,24R)-5,6-Epoxyergosta-8,22-diene-3,7,14-triol Constituent of Lentinus edodes (shiitake). (3beta,5alpha,6alpha,7beta,14alpha,22E,24R)-5,6-Epoxyergosta-8,22-diene-3,7,14-triol is found in mushrooms. C28H44O4 444.6466 444.323959896 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-1(11)-ene-5,10,12-triol 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-1(11)-ene-5,10,12-triol 211486-18-9 CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,23-24,29-31H,9-15H2,1-6H3/b8-7+ PEFVSALFOVYKAA-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 5,6-epoxysteroids Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Oxacyclic compounds Polyols Secondary alcohols Tertiary alcohols 5,6-epoxysteroid Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Dialkyl ether Ergostane-skeleton Ether Hydrocarbon derivative Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Polyol Secondary alcohol Tertiary alcohol logp 3.92 ALOGPS logs -4.42 ALOGPS solubility 1.70e-02 g/l ALOGPS logp 3.93 ChemAxon pka_strongest_acidic 13.25 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-1(11)-ene-5,10,12-triol ChemAxon average_mass 444.6466 ChemAxon mono_mass 444.323959896 ChemAxon smiles CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O ChemAxon formula C28H44O4 ChemAxon inchi InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,23-24,29-31H,9-15H2,1-6H3/b8-7+ ChemAxon inchikey PEFVSALFOVYKAA-BQYQJAHWSA-N ChemAxon polar_surface_area 73.22 ChemAxon refractivity 127.93 ChemAxon polarizability 52.64 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15113 Specdb::CMs 42920 Specdb::CMs 167118 Specdb::MsMs 55671 Specdb::MsMs 55672 Specdb::MsMs 55673 Specdb::MsMs 110871 Specdb::MsMs 110872 Specdb::MsMs 110873 Specdb::MsMs 2803261 Specdb::MsMs 2803262 Specdb::MsMs 2803263 Specdb::MsMs 2879498 Specdb::MsMs 2879499 Specdb::MsMs 2879500 HMDB32691 #<Reference:0x000055ce306d08e0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322