Glycocholic acid
Glycocholic acid Structure
Systematic / IUPAC Name: N-(3,7,12-Trihydroxy-24-oxocholan-24-yl)glycine
ID: Reference429
Other Names:
Glycine, N-((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)-;
N-(3α,7α,12α-Trihydroxy-5β-cholan-24-oyl)glycine;
N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine;
Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-;
N-(Carboxymethyl)-3α,7α,12α-trihydroxyglycine cholate
; more
Formula: C26H43NO6
Class: Endogenous Metabolites
Spectral Data
Glycocholic 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 | 2 |
| No. of Spectra | 241 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 1/19/2015 12:29:38 PM |
Identificators
| InChI | InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 |
| InChI Key | RFDAIACWWDREDC-FRVQLJSFSA-N |
| Canonical SMILES | O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C |
| CAS | 475310 |
| Splash | |
| Other Names |
Glycine, N-((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)-; N-(3α,7α,12α-Trihydroxy-5β-cholan-24-oyl)glycine; N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine; Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]-; N-(Carboxymethyl)-3α,7α,12α-trihydroxyglycine cholate; Glycocholic acid; Glycocholate; N-Choloylglycine; Glycine, N-choloyl- |
In Other Databases
| PubChem | 10140 |
| KEGG | C01921 |
| Wikipedia | Glycocholic acid |
| ChEMBL | CHEMBL411070 |
| LipidsMAPs | LMST05030001 |
| ChEBI | CHEBI:17687 |
| ChemSpider | 9734 |
| ChemIDPlus | 000475310 |