Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21173
Common Name:	PA(16:0/0:0)
Systematic Name:	1-hexadecanoyl-sn-glycero-3-phosphate
Synonyms:	Hexadecanoic acid, 2-hydroxy-3-(phosphonooxy)propyl ester, (R)-; Palmitin, 1-mono-, 3-(dihydrogen phosphate), L-; 1-Palmitoyl-sn-glycerol 3-phosphate; 1-Palmitoyl-sn-glyceryl 3-phosphate [PubChem Synonyms]
Exact Mass:	410.2433 (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:	C19H39O7P
InChIKey:	YNDYKPRNFWPPFU-GOSISDBHSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Monoacylglycerophosphates [GP1005]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6419701
LIPID MAPS ID:	LMGP10050006
CHEBI ID:	15799
KEGG ID:	C00416
Chemspider ID:	4925335

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	415.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	5.68
Molar Refractivity:	106.49
Fraction sp3 Carbons:	0.95
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG 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