Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87106
Common Name:	Glycerophospho-N-arachidonoyl ethanolamine
Systematic Name:	sn-glycero-3-phospho-N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine
RefMet Name:	Glycerophospho-N-arachidonoyl ethanolamine
Synonyms:	Glycerophospho-AEA [PubChem Synonyms]
Exact Mass:	501.2855 (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:	C25H44NO7P
InChIKey:	PAGKVQGBMADPCS-XSQXPFHXSA-N
LIPID MAPS Category:	Glycerophospholipids
LIPID MAPS mainclass:	Glycerophosphoethanolamines
LIPID MAPS subclass:	PE-NAc
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	91666409
CHEBI ID:	85671
HMDB ID:	HMDB0252848

Calculated physicochemical properties:

No data available

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.