Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15166
Common Name:	PE(18:1(9Z)/18:2(9Z,12Z))
Systematic Name:	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 18:1(9Z)/18:2(9Z,12Z)
Synonyms:	9,12-Octadecadienoic acid (Z,Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxo-9-octadecenyl)oxy]ethyl ester, [R-(Z)]-; Linolein, 1-oleo-2-, phosphate, 2-aminoethyl ester, L-(+)-; PE(18:1/18:2) [PubChem Synonyms]
Exact Mass:	741.5309 (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:	C41H76NO8P
InChIKey:	GKAFCSRKMWFPSJ-RJXNKANHSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=CC/C=CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9546753
LIPID MAPS ID:	LMGP02010048
CHEBI ID:	74977
HMDB ID:	HMDB0009060
Chemspider ID:	7825703
Plant Metabolite Hub(Pmhub):	MS000015406

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.