Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16430
Common Name:	PS(18:0/18:1(9Z))
Systematic Name:	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
RefMet Name:	PS 18:0/18:1(9Z)
Synonyms:	L-Serine, 2-[(1-oxo-9-octadecenyl)oxy]-3-[(1-oxooctadecyl)oxy]propyl hydrogen phosphate (ester), [R-(Z)]-; PS(18:0/18:1) [PubChem Synonyms]
Exact Mass:	789.5520 (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:	C42H80NO10P
InChIKey:	AJFWREUFUPEYII-PAHWMLEVSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoserines [GP03]
LIPID MAPS subclass:	Diacylglycerophosphoserines [GP0301]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9547087
LIPID MAPS ID:	LMGP03010025
CHEBI ID:	79096
HMDB ID:	HMDB0010163
Plant Metabolite Hub(Pmhub):	MS000015504

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