Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4567
Common Name:	N-oleoyl taurine
Systematic Name:	N-(9Z-octadecenoyl)-taurine
RefMet Name:	NA-Taurine 18:1(9Z)
Synonyms:	[PubChem Synonyms]
Exact Mass:	389.2600 (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:	C20H39NO4S
InChIKey:	KOGRJTUIKPMZEJ-KTKRTIGZSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=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:	6437033
LIPID MAPS ID:	LMFA08020081
CHEBI ID:	146206
HMDB ID:	HMDB0242113
Plant Metabolite Hub(Pmhub):	MS000240252

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	413.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	6.85
Molar Refractivity:	109.76
Fraction sp3 Carbons:	0.85
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