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	LMGP04019D2C
Common Name	PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/11:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-undecanoyl-sn-glycero-3-phospho- (1'-sn-glycerol)
Synonyms	PG(33:6); PG(11:0_22:6)
Exact Mass	724.4315 (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	C39H65O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	MXKGXPSNOJYNKW-OAAIIYTISA-N
InChI	InChI=1S/C39H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30-3 8(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-24-12-10-8-6-4- 2/h5,7,11,13,15-16,18-19,21-22,25-26,36-37,40-41H,3-4,6,8-10,12,14,17,20,23-24,2 7-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,16-15-,19-18-,22-21-,26-25-/t36-,37+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C= C\C/C=C\CC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)