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	LMGP02039ADN
Common Name	PE(P-16:1(11Z)/20:1(13E))
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-(13E-eicosenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(P-36:2); PE(P-16:1/20:1)
Exact Mass	727.5516 (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	C41H78NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)	-
InChIKey	IJZMNFYDDCWDSX-PQYNQVFLSA-N
InChI	InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)4 9-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4- 2/h10,12-13,15,33,36,40H,3-9,11,14,16-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b12-10 -,15-13+,36-33-/t40-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)