Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16433
Common Name:	PS(16:0/16:0)
Systematic Name:	1,2-dihexadecanoyl-sn-glycero-3-phosphoserine
RefMet Name:	PS 16:0/16:0
Synonyms:	Dipalmitoyl phosphatidylserine; Serine, 2,3-bis[(1-oxohexadecyl)oxy]propyl hydrogen phosphate (ester), (R)-; DL-Serine, 2,3-bis[(1-oxohexadecyl)oxy]propyl hydrogen phosphate (ester), (R) [PubChem Synonyms]
Exact Mass:	735.5050 (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:	C38H74NO10P
InChIKey:	KLFKZIQAIPDJCW-GPOMZPHUSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoserines [GP03]
LIPID MAPS subclass:	Diacylglycerophosphoserines [GP0301]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547090
LIPID MAPS ID:	LMGP03010029
CHEBI ID:	84523
HMDB ID:	HMDB0000614
KEGG ID:	C02737
Plant Metabolite Hub(Pmhub):	MS000015498

Calculated physicochemical properties (?):

Heavy Atoms:	50
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	40
van der Waals Molecular volume:	776.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	171.68 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	10
logP:	11.55
Molar Refractivity:	201.16
Fraction sp3 Carbons:	0.92
sp3 Carbons:	35

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