Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37079
Common Name:	sn-Glycero-3-phosphoethanolamine
Systematic Name:	sn-Glycero-3-phosphoethanolamine
RefMet Name:	sn-Glycero-3-phosphoethanolamine
Synonyms:	Glycerylphosphorylethanolamine [PubChem Synonyms]
Exact Mass:	215.0559 (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:	C5H14NO6P
InChIKey:	JZNWSCPGTDBMEW-RXMQYKEDSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Organic phosphoramides [C0001204]
ClassyFire direct parent:	Organic phosphoramides [C0001204]
SMILES:	C(COP(=O)(O)OC[C@@H](CO)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	444183
CHEBI ID:	143890
HMDB ID:	HMDB0000114
KEGG ID:	C01233
Chemspider ID:	17215919
METLIN ID:	5151
Plant Metabolite Hub(Pmhub):	MS000015649

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	178.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	121.46 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	7
logP:	-0.51
Molar Refractivity:	45.99
Fraction sp3 Carbons:	1.00
sp3 Carbons:	5

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