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	LMGP02019AIJ
Common Name	PE(13:0/20:4(6E,8Z,11Z,14Z))
Systematic Name	1-tridecanoyl-2-(6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(33:4); PE(13:0_20:4)
Exact Mass	697.4683 (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	C38H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	UIBNEQWZFRVRBK-YMQOAYMNSA-N
InChI	InChI=1S/C38H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(41)4 7-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-14-12-10-8-6-4-2/h11, 13,16-17,19-21,23,36H,3-10,12,14-15,18,22,24-35,39H2,1-2H3,(H,42,43)/b13-11-,17- 16-,20-19-,23-21+/t36-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC) =O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)