Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4577
Common Name:	N-palmitoyl phenylalanine
Systematic Name:	N-hexadecanoyl-phenylalanine
RefMet Name:	NA-Phe 16:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	403.3086 (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:	C25H41NO3
InChIKey:	BAHIJPSQSKWCJX-QHCPKHFHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
SMILES:	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	181534
LIPID MAPS ID:	LMFA08020091
CHEBI ID:	165556
HMDB ID:	HMDB0062339

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	18
van der Waals Molecular volume:	441.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.40 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	6.57
Molar Refractivity:	120.54
Fraction sp3 Carbons:	0.68
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