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	LMGP02019DZ2
Common Name	PE(22:6(4Z,7Z,10Z,12E,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3- phosphoethanolamine
Synonyms	PE(34:6); PE(12:0_22:6)
Exact Mass	707.4526 (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	C39H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	DNBBDJAYUBAMBV-IMESZMTRSA-N
InChI	InChI=1S/C39H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-3 8(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-23-12-10-8-6-4-2/h 5,7,11,13,16-19,21-22,25,27,37H,3-4,6,8-10,12,14-15,20,23-24,26,28-36,40H2,1-2H3 ,(H,43,44)/b7-5-,13-11-,17-16+,19-18-,22-21-,27-25-/t37-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/ C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)