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	LMGP04059ADQ
Common Name	LPG(0:0/20:2(5Z,8Z))
Systematic Name	2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	-
Exact Mass	536.3114 (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	C26H49O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Monoacylglycerophosphoglycerols [GP0405]
PubChem Compound ID (CID)	-
InChIKey	YHCREDUBIDVYCY-HJGHRKTISA-N
InChI	InChI=1S/C26H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)35-25( 21-28)23-34-36(31,32)33-22-24(29)20-27/h12-13,15-16,24-25,27-29H,2-11,14,17-23H2 ,1H3,(H,31,32)/b13-12-,16-15-/t24-,25+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=CC/C=CCCCCCCCCCCC)=O)CO)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)