1.0 2011-09-21 00:14:33 UTC 2015-07-21 06:57:14 UTC FDB022471 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol Intermediate in Cholesterol biosynthesis [HMDB] 4a-carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol 4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol 4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol C29H46O3 442.6737 442.344695338 (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid [H][C@@]12CCC3=C(CC[C@]4(C)C(CCC34)[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 MYWAIWDQTCHPTH-YCIQJMEESA-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 3-beta-hydroxysteroids 4-carboxy steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cholesterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 15-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxysteroid 4-carboxy steroid Alcohol Aliphatic homopolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cholestane-skeleton Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Steroid acid Triterpenoid Solid logp 6.64 ALOGPS logs -5.31 ALOGPS solubility 2.17e-03 g/l ALOGPS logp 6.6 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid ChemAxon average_mass 442.6737 ChemAxon mono_mass 442.344695338 ChemAxon smiles [H][C@@]12CCC3=C(CC[C@]4(C)C(CCC34)[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@@]2(C)C(O)=O ChemAxon formula C29H46O3 ChemAxon inchi InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 ChemAxon inchikey MYWAIWDQTCHPTH-YCIQJMEESA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 131.79 ChemAxon polarizability 53.65 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26166 Specdb::CMs 37962 Specdb::CMs 148514 Specdb::MsMs 323962 Specdb::MsMs 323963 Specdb::MsMs 323964 Specdb::MsMs 372256 Specdb::MsMs 372257 Specdb::MsMs 372258 Specdb::MsMs 2311310 Specdb::MsMs 2311311 Specdb::MsMs 2311312 Specdb::MsMs 2651771 Specdb::MsMs 2651772 Specdb::MsMs 2651773 HMDB01181 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823