1.0 2011-09-21 00:07:40 UTC 2015-07-21 06:56:57 UTC FDB022052 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid is an unusual bile acids that have been detected in urine early in life, especially during the period up to 1 mo of age. This indicate that bile acid synthesis and metabolism in the liver of developing infants is significantly different from that occurring in the liver of adults. (PMID 10203155) [HMDB] 7a,12a-Dihydroxy-3-oxo-4-cholenoate 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oate 7a,12a-dihydroxy-3-oxo-chol-4-en-24-oic acid 7a,12a-Dihydroxy-3-oxochol-4-enoate 7a,12a-Dihydroxy-3-oxochol-4-enoic acid 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoic acid 7α,12α-dihydroxy-3-oxochol-4-enoate 7α,12α-dihydroxy-3-oxochol-4-enoic acid C24H36O5 404.5396 404.256274262 (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid 13587-11-6 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ZZUMXQCSMJCDDC-DFQOQHGMSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-oxo delta-4-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol 12alpha-hydroxy steroid 3-oxo Delta(4)-steroid 7alpha-hydroxy steroid C24 bile acids, alcohols, and derivatives Solid logp 2.17 ALOGPS logs -4.14 ALOGPS solubility 2.91e-02 g/l ALOGPS logp 2.64 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.18 ChemAxon iupac (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid ChemAxon average_mass 404.5396 ChemAxon mono_mass 404.256274262 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C ChemAxon formula C24H36O5 ChemAxon inchi InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ChemAxon inchikey ZZUMXQCSMJCDDC-DFQOQHGMSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 110.59 ChemAxon polarizability 45.67 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11873 Specdb::CMs 37541 Specdb::CMs 164883 Specdb::CMs 1062767 Specdb::CMs 1062769 Specdb::CMs 1062771 Specdb::CMs 1062773 Specdb::CMs 1062775 Specdb::CMs 1062777 Specdb::CMs 1062779 Specdb::CMs 1062781 Specdb::CMs 1062783 Specdb::CMs 1062785 Specdb::CMs 1062787 Specdb::CMs 1062789 Specdb::CMs 1062791 Specdb::CMs 1062793 Specdb::CMs 1062795 Specdb::CMs 1062797 Specdb::CMs 1062799 Specdb::CMs 1062801 Specdb::CMs 1062803 Specdb::CMs 1062805 Specdb::CMs 1062807 Specdb::CMs 1062809 Specdb::MsMs 292186 Specdb::MsMs 292187 Specdb::MsMs 292188 Specdb::MsMs 332311 Specdb::MsMs 332312 Specdb::MsMs 332313 Specdb::MsMs 3039391 Specdb::MsMs 3039392 Specdb::MsMs 3039393 Specdb::MsMs 3100692 Specdb::MsMs 3100693 Specdb::MsMs 3100694 HMDB00447 #<Reference:0x000055ce322cc800> #<Reference:0x000055ce322cc648> 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