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
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Organic phosphoramides
ClassyFire direct parent:	Organic phosphoramides
SMILES:	C(COP(=O)(O)OC[C@@H](CO)O)N
Studies:	Available studies (via RefMet name)

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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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.