Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15186
Common Name:	PE(18:2(9Z,12Z)/18:2(9Z,12Z))
Systematic Name:	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
RefMet Name:	PE 18:2(9Z,12Z)/18:2(9Z,12Z)
Synonyms:	9,12-Octadecadienoic acid (Z,Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-; Ethanol, 2-amino-, dihydrogen phosphate (ester) monoester with 1,2-dilinolein, (+)-; Linolein, 1,2-di-, 2-aminoethyl hydrogen phosphate, (+)-; L; PE(18:2/18:2) [PubChem Synonyms]
Exact Mass:	739.5152 (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:	C41H74NO8P
InChIKey:	SSCDRSKJTAQNNB-DWEQTYCFSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	Diacylglycerophosphoethanolamines [GP0201]
SMILES:	CCCCC/C=CC/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:	9546812
LIPID MAPS ID:	LMGP02010111
CHEBI ID:	84846
HMDB ID:	HMDB0009093
Chemspider ID:	7825762
Plant Metabolite Hub(Pmhub):	MS000015414

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.