Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4566
Common Name:	N-palmitoyl taurine
Systematic Name:	N-hexadecanoyl-taurine
RefMet Name:	NA-Taurine 16:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	363.2443 (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:	C18H37NO4S
InChIKey:	LPDJCYFKKSLKRO-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14504290
LIPID MAPS ID:	LMFA08020080
CHEBI ID:	132477
HMDB ID:	HMDB0240594
Marine Natural Products DB:	CMNPD19018
Plant Metabolite Hub(Pmhub):	MS000003387

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	17
van der Waals Molecular volume:	381.99 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	6.29
Molar Refractivity:	100.62
Fraction sp3 Carbons:	0.94
sp3 Carbons:	17

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