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	LMGP04039AM7
Common Name	PG(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3- phospho-(1'-sn-glycerol)
Synonyms	PG(P-38:6); PG(P-18:1/20:5)
Exact Mass	778.5149 (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	C44H75O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	GCWPDOIKWGDASB-MPIDPOJKSA-N
InChI	InChI=1S/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53 -43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-1 2-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,37,42-43,45-46H,3-4,6,8-10,12,14-16 ,21,23,25-27,29,31-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,24-2 2-,30-28-,37-35-/t42-,43+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO) CO/C=C\CCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)