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	LMGP05019A4A
Common Name	PGP(17:2(9Z,12Z)/11:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-undecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol- 3'-phosphate)
Synonyms	PGP(28:2); PGP(11:0_17:2)
Exact Mass	742.3822 (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	C34H64O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	MPRAUNVTNXZHJW-MYJIPVHSSA-N
InChI	InChI=1S/C34H64O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-33(36)43-29-32( 47-34(37)26-24-22-19-12-10-8-6-4-2)30-46-49(41,42)45-28-31(35)27-44-48(38,39)40/ h9,11,14-15,31-32,35H,3-8,10,12-13,16-30H2,1-2H3,(H,41,42)(H2,38,39,40)/b11-9-,1 5-14-/t31-,32+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CC CC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)