Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21205
Common Name:	PA(O-16:0/0:0)
Systematic Name:	1-hexadecyl-glycero-3-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	396.2641 (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:	C19H41O6P
InChIKey:	XLVRFPVHQPHXAA-LJQANCHMSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Monoalkylglycerophosphates [GP1006]
SMILES:	CCCCCCCCCCCCCCCCOC[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:	11825433
LIPID MAPS ID:	LMGP10060005
CHEBI ID:	63818
HMDB ID:	HMDB0062325
Plant Metabolite Hub(Pmhub):	MS000237461

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	409.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	96.22 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	6.44
Molar Refractivity:	106.84
Fraction sp3 Carbons:	1.00
sp3 Carbons:	19

Human Pathway links:

REACTOME 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