Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36957
Common Name:	Sulfolithocholic acid
Systematic Name:	3alpha-sulfooxy-5beta-cholan-24-oic acid
RefMet Name:	Lithocholic acid 3-sulfate
Synonyms:	(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid; lithocholic acid 3-sulfate; lithocholic acid sulfate; LCA [PubChem Synonyms]
Exact Mass:	456.2546 (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:	C24H40O6S
InChIKey:	AXDXVEYHEODSPN-HVATVPOCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)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:	451489
LIPID MAPS ID:	LMST05020015
CHEBI ID:	35421
HMDB ID:	HMDB0000907
NP-MRD ID(NMR):	NP0000154

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	442.93 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	6.87
Molar Refractivity:	118.09
Fraction sp3 Carbons:	0.96
sp3 Carbons:	23

Human Pathway links:

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