Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36989
Common Name:	Taurochenodeoxycholic acid
Systematic Name:	N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:	Taurochenodeoxycholic acid
Synonyms:	Taurochenodeoxycholate; 2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate; TCDCA [PubChem Synonyms]
Exact Mass:	499.2968 (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:	C26H45NO6S
InChIKey:	BHTRKEVKTKCXOH-BJLOMENOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Taurine conjugates [ST0504]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H](CCC(=O)NCCS(=O)(=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:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	387316
LIPID MAPS ID:	LMST05040005
CHEBI ID:	16525
HMDB ID:	HMDB0000951
KEGG ID:	C05465
Chemspider ID:	343282
METLIN ID:	5897
MetaCyc ID:	CPD-7283
Plant Metabolite Hub(Pmhub):	MS000001002

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	488.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	123.93 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	5.79
Molar Refractivity:	132.35
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