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	LMGP02019DFA
Common Name	PE(20:4(7E,10E,13E,16E)/11:0)
Systematic Name	1-(7E,10E,13E,16E-eicosatetraenoyl)-2-undecanoyl-sn-glycero-3- phosphoethanolamine
Synonyms	PE(31:4); PE(11:0_20:4)
Exact Mass	669.4370 (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	C36H64NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	BGKCPYJNLXWCNB-WXFZIAOUSA-N
InChI	InChI=1S/C36H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-35(38)4 2-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-22-12-10-8-6-4-2/h7,9,13-14 ,16-17,19-20,34H,3-6,8,10-12,15,18,21-33,37H2,1-2H3,(H,40,41)/b9-7+,14-13+,17-16 +,20-19+/t34-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCC)=O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)= O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)