Glycochenodeoxycholic acid

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Systematic / IUPAC Name: N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine

ID: Reference9839

Other Names: GCDA;
GCDCA;
Chenodeoxycholylglycine;
Chenodeoxyglycocholate;
Chenodeoxyglycocholic acid ; more

Formula: C26H43NO5

Class: Endogenous Metabolites

Spectral Data

Glycochenodeoxycholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 519
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 7/23/2020 9:01:20 AM
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Identificators

InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChI Key GHCZAUBVMUEKKP-GYPHWSFCSA-N
Canonical SMILES CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
CAS
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Other Names GCDA;
GCDCA;
Chenodeoxycholylglycine;
Chenodeoxyglycocholate;
Chenodeoxyglycocholic acid;
Glycine chenodeoxycholate;
Glycochenodeoxycholate;
[(3α,7α-Dihydroxy-24-oxo-5β-cholan-24-yl)amino]acetic acid;
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7} 0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid;
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;
Glycine, N-((3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl)-;
N-(3α,7α-Dihydroxy-5β-cholan-24-oyl)glycine

In Other Databases

PubChem 12544
ChemIDPlus 000640799
Wikipedia Glycochenodeoxycholic acid
KEGG C05466
ChEMBL CHEMBL1552
ChEBI CHEBI:36274
ChemSpider 12027
DrugBank DB02123; DB02123