Cholic acid
Cholic acid Structure
Systematic / IUPAC Name: (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid
ID: Reference344
Other Names:
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid;
3α,7α,12α-Trihydroxy-5β-cholanoic acid;
(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxycholan-24-oic acid;
3α,7α,12α-Trihydroxy-β-cholanic acid;
17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol
; more
Formula: C24H40O5
Class: Endogenous Metabolites
Spectral Data
Cholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 333 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 12/19/2014 10:24:10 AM |
Identificators
| InChI | InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChI Key | BHQCQFFYRZLCQQ-OELDTZBJSA-N |
| Canonical SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| CAS | 81254 |
| Splash | |
| Other Names |
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid; 3α,7α,12α-Trihydroxy-5β-cholanoic acid; (3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxycholan-24-oic acid; 3α,7α,12α-Trihydroxy-β-cholanic acid; 17β-[1-Methyl-3-carboxypropyl]etiocholane-3α,7α,12α-triol; Cholanic acid; Cholalin; Colalin; Cholalic acid; 5β-Cholanic acid-3α,7α,12α-triol 5β-cholic acid |
In Other Databases
| ChEMBL | CHEMBL205596 |
| ChemSpider | 192176 |
| KEGG | C00695 |
| HMDb | HMDB00619 |
| LipidsMAPs | LMST04010001 |
| PubChem | 221493 |
| Wikipedia | Cholic_acid |
| ChEBI | CHEBI:16359 |