In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP02029AXP
Common Name	PE(O-20:1(9Z)/17:2(9Z,12Z))
Systematic Name	1-(9Z-eicosenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-37:3); PE(O-20:1/17:2)
Exact Mass	741.5672 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C42H80NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	SDQJDOQIIWTSGT-JOLCDSCLSA-N
InChI	InChI=1S/C42H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-3 9-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6 -4-2/h10,12,16,18,20-21,41H,3-9,11,13-15,17,19,22-40,43H2,1-2H3,(H,45,46)/b12-10 -,18-16-,21-20-/t41-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)