| Identification | Back Directory | [Name]
4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid | [CAS]
2304-89-4 | [Synonyms]
3-Oxocholic acid
3-Oxo Deoxycholic Acid
Ursodeoxycholic Acid Impurity 12
7,12-dihydroxy-3-oxocholanic acid
3-Oxo-7α,12α-dihydroxycholanic acid
3-Oxo-7α,12α-hydroxy-5β-cholanoic Acid
7α,12α-Dihydroxy-3-oxo-5β-cholanic acid
3-Oxo-7a,12a-dihydroxy-5b-cholanic acid
7α,12α-Dihydroxy-3-oxo-5β-cholan-24-oic acid
3-Oxo-7α,12α-dihydroxy-5β-cholan-24-oic acid
7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid
4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid | [Molecular Formula]
C24H38O5 | [MDL Number]
MFCD00271377 | [MOL File]
2304-89-4.mol | [Molecular Weight]
406.56 |
| Chemical Properties | Back Directory | [Melting point ]
185 °C | [Boiling point ]
583.0±50.0 °C(Predicted) | [density ]
1.180±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,2-8°C | [solubility ]
Chloroform (Slightly, Heated), Methanol (Slightly) | [form ]
Solid | [pka]
4.76±0.10(Predicted) | [color ]
Off-White to Pale Beige | [Stability:]
Hygroscopic | [InChIKey]
OEKUSRBIIZNLHZ-DJDNIQJZSA-N | [SMILES]
[H][C@@]12[C@]([C@](CCC(C3)=O)(C)[C@]3([H])C[C@H]2O)([H])C[C@H](O)[C@@]4(C)[C@@]1([H])CC[C@]4([H])[C@]([H])(C)CCC(O)=O |
| Hazard Information | Back Directory | [Uses]
3-Oxo-7α,12α-hydroxy-5β-cholanoic Acid is a keto bile acid derivative. | [Definition]
ChEBI: A 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. | [in vivo]
Male Goto-Kakizaki (GK) rats rats are subjected to Ileal transposition (IT) surgery. In the metabolomics analysis, compared with Sham-IT rats, 3-Oxocholic acid of IT rats is increased[2]. |
| Spectrum Detail | Back Directory | [Spectrum Detail]
4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-te tradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid(2304-89-4)1HNMR
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