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	LMGP02029AHK
Common Name	PE(O-16:1(11Z)/17:2(9Z,12Z))
Systematic Name	1-(11Z-hexadecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(O-33:3); PE(O-16:1/17:2)
Exact Mass	685.5046 (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	C38H72NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	YOYXDGSVEQIJOW-YEPVOFBVSA-N
InChI	InChI=1S/C38H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-4 5-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,1 5,17,37H,3-8,13-14,16,18-36,39H2,1-2H3,(H,41,42)/b11-9-,12-10-,17-15-/t37-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)