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	LMGP05019DZ1
Common Name	PGP(22:6(4Z,7Z,10Z,12E,16Z,19Z)/11:0)
Systematic Name	1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-undecanoyl-sn-glycero-3-phospho- (1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(33:6); PGP(11:0_22:6)
Exact Mass	804.3979 (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	C39H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	WWTFBLXMRJYTOY-SVPQLEJNSA-N
InChI	InChI=1S/C39H66O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-26-28-30- 38(41)48-34-37(52-39(42)31-29-27-24-12-10-8-6-4-2)35-51-54(46,47)50-33-36(40)32- 49-53(43,44)45/h5,7,11,13,16-19,21-22,25-26,36-37,40H,3-4,6,8-10,12,14-15,20,23- 24,27-35H2,1-2H3,(H,46,47)(H2,43,44,45)/b7-5-,13-11-,17-16+,19-18-,22-21-,26-25- /t36-,37+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C =C\CC/C=C\C/C=C\CC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)