3-Oxocholic acid
| Catalog Number | BL-M000481 |
| CAS Number | 2304-89-4 |
| Description | 3-Oxocholic acid is a secondary bile acid and a metabolite of cholic acid in C. perfringens, a bacteria found in the intestines of mammals and environment. |
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| IUPAC Name | (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Synonyms | 5β-cholanoic acid-7α,12α-diol-3-one; 3-Oxo-7a,12a-dihydroxy-5b-cholanic acid; 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid; (5β,7α,12α)-7,12-Hydroxy-3-oxo-cholan-24-oic Acid; 7α,12α-Dihydroxy-3-oxo-5β-cholan-24-oic Acid; 7α,12α-Dihydroxy-3-keto-5β-cholanoic Acid; 3-Oxo-7α,12α-dihydroxy-5β-cholanic Acid; 3-Oxodeoxycholic Acid; 3-Ketocholic acid; 3-dehydrocholic acid |
| Molecular Weight | 406.56 |
| Molecular Formula | C24H38O5 |
| Boiling Point | 583.0±50.0°C (Predicted) |
| Melting Point | 176-180°C |
| Purity | >99% |
| Density | 1.180±0.06 g/cm3 (Predicted) |
| Solubility | Soluble in Chloroform (Slightly, Heated), Methanol (Slightly) |
| Appearance | Off-white to Pale Beige Solid |
| Shelf Life | 1 Year |
| Storage | Store at -20°C under inert atmosphere |
| Percent Composition | C 70.90%, H 9.42%, O 19.68 |
| Canonical SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C |
| InChI | InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChI Key | OEKUSRBIIZNLHZ-DJDNIQJZSA-N |
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