Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73594
Common Name:	Glycohyocholic acid
Systematic Name:	N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)-glycine
RefMet Name:	Glycohyocholic acid
Synonyms:	N-(24-oxo-3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-yl)-glycine; GHCA [PubChem Synonyms]
Exact Mass:	465.3090 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H43NO6
InChIKey:	ZQYUKJFJPJDMMR-ZDWCHQGWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glycine conjugates [ST0503]
LIPID MAPS level4class:	\N
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]1[C@H]([C@H]3O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71361462
LIPID MAPS ID:	LMST05030021
CHEBI ID:	133176
HMDB ID:	HMDB0240607

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