1.0 2010-04-08 22:11:47 UTC 2019-11-26 03:11:26 UTC FDB015325 Fasciculic acid B Isolated from the toxic sulphur tuft mushroom Naematoloma fasciculare. Fasciculic acid B is found in mushrooms. (+)-Fasciculic acid B 2-O-(3-Hydroxy-3-methylglutaryl) fasciculol B C36H60O9 636.8562 636.423733518 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid 126882-55-1 CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40) SWRXIGFQDQTNKP-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-hydroxysteroids Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols Steroid esters Tertiary alcohols Tetrahydroxy bile acids, alcohols and derivatives 12-hydroxysteroid 24-hydroxysteroid 25-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Steroid ester Tertiary alcohol Tetrahydroxy bile acid, alcohol, or derivatives Triterpenoid logp 3.78 ALOGPS logs -5.36 ALOGPS solubility 2.80e-03 g/l ALOGPS melting_point Mp 98-103° logp 3.18 ChemAxon pka_strongest_acidic 3.8 ChemAxon pka_strongest_basic -0.29 ChemAxon iupac 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid ChemAxon average_mass 636.8562 ChemAxon mono_mass 636.423733518 ChemAxon smiles CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 ChemAxon formula C36H60O9 ChemAxon inchi InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40) ChemAxon inchikey SWRXIGFQDQTNKP-UHFFFAOYSA-N ChemAxon polar_surface_area 164.75 ChemAxon refractivity 170.41 ChemAxon polarizability 72.95 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81501 Specdb::MsMs 81502 Specdb::MsMs 81503 Specdb::MsMs 142623 Specdb::MsMs 142624 Specdb::MsMs 142625 Specdb::MsMs 440537 Specdb::MsMs 452070 Specdb::MsMs 452071 Specdb::MsMs 452072 Specdb::MsMs 2231204 Specdb::MsMs 2233526 Specdb::MsMs 2235397 Specdb::MsMs 2819601 Specdb::MsMs 2819602 Specdb::MsMs 2819603 Specdb::MsMs 2889277 Specdb::MsMs 2889278 Specdb::MsMs 2889279 Specdb::CMs 22929 Specdb::CMs 595927 Specdb::CMs 595928 Specdb::CMs 595929 Specdb::CMs 595930 Specdb::CMs 595931 Specdb::CMs 595932 Specdb::CMs 595933 Specdb::CMs 595934 Specdb::CMs 595935 Specdb::CMs 595936 Specdb::CMs 595937 Specdb::CMs 595938 Specdb::CMs 595939 Specdb::CMs 595940 Specdb::CMs 595941 Specdb::CMs 595942 Specdb::CMs 595943 Specdb::CMs 595944 Specdb::CMs 595945 Specdb::CMs 595946 Specdb::CMs 595947 Specdb::CMs 595948 Specdb::CMs 595949 Specdb::CMs 595950 HMDB36438 #<Reference:0x000055ce32a1d2d0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322