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	LMGP05019D2D
Common Name	PGP(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/12:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycero-3-phospho- (1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(34:6); PGP(12:0_22:6)
Exact Mass	818.4135 (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	C40H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	HHJIVJDOUJZBGP-HLXMLSEHSA-N
InChI	InChI=1S/C40H68O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31- 39(42)49-35-38(53-40(43)32-30-28-26-23-12-10-8-6-4-2)36-52-55(47,48)51-34-37(41) 33-50-54(44,45)46/h5,7,11,13,15-16,18-19,21-22,25,27,37-38,41H,3-4,6,8-10,12,14, 17,20,23-24,26,28-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b7-5-,13-11-,16-15-,19-18-,2 2-21-,27-25-/t37-,38+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=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	-
Status	Active (generated by computational methods)