Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36977
Common Name:	Glycochenodeoxycholic acid 7-sulfate
Systematic Name:	N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)-glycine
RefMet Name:	Glycochenodeoxycholic acid 7-sulfate
Synonyms:	N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine [PubChem Synonyms]
Exact Mass:	529.2709 (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:	C26H43NO8S
InChIKey:	GLYPHOJMMLQNJQ-GYPHWSFCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glycine conjugates [ST0503]
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]3OS(=O)(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954205
LIPID MAPS ID:	LMST05030005
CHEBI ID:	52031
HMDB ID:	HMDB0002496
KEGG ID:	C15559
Chemspider ID:	10128500
METLIN ID:	6701
Plant Metabolite Hub(Pmhub):	MS000024665

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	503.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	150.23 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	5.53
Molar Refractivity:	133.49
Fraction sp3 Carbons:	0.92
sp3 Carbons:	24

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