Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36994
Common Name:	Taurohyocholic acid
Systematic Name:	N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)-taurine
RefMet Name:	Taurohyocholic acid
Synonyms:	Taurohyocholate; THCA [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:	XSOLDPYUICCHJX-QZEPYOAJSA-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
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]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

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

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