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	LMGP04039AO1
Common Name	PG(P-20:0/18:4(9E,11E,13E,15E))
Systematic Name	1-(1Z-eicosenyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phospho- (1'-sn-glycerol)
Synonyms	PG(P-38:4); PG(P-20:0/18:4)
Exact Mass	782.5462 (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	C44H79O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	VLYVJRILJSRJGU-UZUMHLENSA-N
InChI	InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40 -43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-1 2-10-8-6-4-2/h6,8,10,12,14,16,18,22,35,37,42-43,45-46H,3-5,7,9,11,13,15,17,19-21 ,23-34,36,38-41H2,1-2H3,(H,48,49)/b8-6+,12-10+,16-14+,22-18+,37-35-/t42-,43+/m0/ s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\C CCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)