Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4561
Common Name:	N-arachidonoyl taurine
Systematic Name:	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-taurine
RefMet Name:	NA-Taurine 20:4(5Z,8Z,11Z,14Z)
Synonyms:	NAT [PubChem Synonyms]
Exact Mass:	411.2443 (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:	C22H37NO4S
InChIKey:	YUNYSWCRLRYOPO-DOFZRALJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=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:	42607331
LIPID MAPS ID:	LMFA08020075
CHEBI ID:	132506
Plant Metabolite Hub(Pmhub):	MS000004339

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	17
van der Waals Molecular volume:	440.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	6.96
Molar Refractivity:	118.72
Fraction sp3 Carbons:	0.59
sp3 Carbons:	13

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