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	LMGP05019ADV
Common Name	PGP(11:0/20:4(5Z,8Z,11Z,13E))
Systematic Name	1-undecanoyl-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(31:4); PGP(11:0_20:4)
Exact Mass	780.3979 (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	C37H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	YIQQEWHMZRVJLA-JQHDEINNSA-N
InChI	InChI=1S/C37H66O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-37(40) 50-35(32-46-36(39)28-26-24-22-12-10-8-6-4-2)33-49-52(44,45)48-31-34(38)30-47-51( 41,42)43/h13-16,18-19,21,23,34-35,38H,3-12,17,20,22,24-33H2,1-2H3,(H,44,45)(H2,4 1,42,43)/b14-13+,16-15-,19-18-,23-21-/t34-,35+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COC( CCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)