1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:21 UTC FDB011729 (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol Constituent of Lentinula edodes (shiitake). (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol is found in mushrooms. C29H48O3 444.6896 444.360345402 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-5,7,8-triol 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-5,7,8-triol 243449-54-9 CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC12C InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+ CZRJCGNHTAJYEV-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 5.13 ALOGPS logs -4.83 ALOGPS solubility 6.62e-03 g/l ALOGPS logp 5.13 ChemAxon pka_strongest_acidic 13.13 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-5,7,8-triol ChemAxon average_mass 444.6896 ChemAxon mono_mass 444.360345402 ChemAxon smiles CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC12C ChemAxon formula C29H48O3 ChemAxon inchi InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+ ChemAxon inchikey CZRJCGNHTAJYEV-NBVRZTHBSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 133.26 ChemAxon polarizability 53.43 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21134 Specdb::CMs 43399 Specdb::CMs 146269 Specdb::MsMs 109878 Specdb::MsMs 109879 Specdb::MsMs 109880 Specdb::MsMs 177420 Specdb::MsMs 177421 Specdb::MsMs 177422 Specdb::MsMs 2265528 Specdb::MsMs 2265529 Specdb::MsMs 2265530 Specdb::MsMs 3076551 Specdb::MsMs 3076552 Specdb::MsMs 3076553 HMDB33633 #<Reference:0x000055ce32d65a50> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322