Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73608
Common Name:	Taurodehydrocholic acid
Systematic Name:	N-(3,7,12-trioxo-5beta-cholan-24-oyl)-taurine
RefMet Name:	Taurodehydrocholic acid
Synonyms:	TDHCA [PubChem Synonyms]
Exact Mass:	509.2447 (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:	C26H39NO7S
InChIKey:	UBDJSBRKNHQFPD-PYGYYAGESA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Bile acids
LIPID MAPS subclass:	C24 Bile acids
SMILES:	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	121933
LIPID MAPS ID:	LMST05040026
CHEBI ID:	166741
HMDB ID:	HMDB0258743

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	489.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	134.68 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	4.81
Molar Refractivity:	129.71
Fraction sp3 Carbons:	0.85
sp3 Carbons:	22

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