Metabolomics Structure Database

 
MW REGNO: 36980
Common Name:Glycochenodeoxycholic acid
Systematic Name:N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycine
RefMet Name:Glycochenodeoxycholic acid
Synonyms:GCDCA [PubChem Synonyms]
Exact Mass:
449.3141 (neutral)    Calculate m/z:
Formula:C26H43NO5
InChIKey:GHCZAUBVMUEKKP-GYPHWSFCSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Glycine conjugates [ST0503]
Massbank MS spectra:View MS spectra
SMILES:C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:12544
LIPID MAPS ID:LMST05030008
CHEBI ID:36274
HMDB ID:HMDB0000637
KEGG ID:C05466
Plant Metabolite Hub(Pmhub):MS000000919

Calculated physicochemical properties (?):

Heavy Atoms: 32  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 458.59 Å3 molecule-1  
Toplogical Polar Sufrace Area: 106.86 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 5  
logP: 4.45  
Molar Refractivity: 123.17  
Fraction sp3 Carbons: 0.92  
sp3 Carbons: 24  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo