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	LMGP02019BO2
Common Name	PE(18:1(9E)/12:0)
Systematic Name	1-(9E-octadecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(30:1); PE(12:0_18:1)
Exact Mass	661.4683 (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	C35H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	XOYRKGQBJPUBCY-ADFZWJPLSA-N
InChI	InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(37)41-31-3 3(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-19-12-10-8-6-4-2/h15-16,33H,3- 14,17-32,36H2,1-2H3,(H,39,40)/b16-15+/t33-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C/CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)