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	LMGP02019AF4
Common Name	PE(12:0/20:4(5E,8E,11E,14E))
Systematic Name	1-dodecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(32:4); PE(12:0_20:4)
Exact Mass	683.4526 (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	C37H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	JDESBZIUPOOXSE-BYZDVHSMSA-N
InChI	InChI=1S/C37H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)4 6-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h11,13, 15-16,18-19,22,24,35H,3-10,12,14,17,20-21,23,25-34,38H2,1-2H3,(H,41,42)/b13-11+, 16-15+,19-18+,24-22+/t35-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCC) =O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)