Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36987
Common Name:	Taurocholic acid
Systematic Name:	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:	Taurocholic acid
Synonyms:	Taurocholic Acid; TCA [PubChem Synonyms]
Exact Mass:	515.2917 (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:	C26H45NO7S
InChIKey:	WBWWGRHZICKQGZ-HZAMXZRMSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Taurine conjugates [ST0504]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[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:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6675
LIPID MAPS ID:	LMST05040001
CHEBI ID:	28865
HMDB ID:	HMDB0000036
KEGG ID:	C05122
BMRB ID:	bmse000927
MetaCyc ID:	CPD-3743
NP-MRD ID(NMR):	NP0000461
Plant Metabolite Hub(Pmhub):	MS000004047

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	497.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	144.16 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	7
logP:	5.05
Molar Refractivity:	134.25
Fraction sp3 Carbons:	0.96
sp3 Carbons:	25

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