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	LMGP04079AAK
Common Name	LPG(P-22:0/0:0)
Systematic Name	1-(1Z-docosenyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	-
Exact Mass	552.3791 (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	C28H57O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1Z-alkenylglycerophosphoglycerols [GP0407]
PubChem Compound ID (CID)	-
InChIKey	MIPKDHDLHMUCDF-GBCDCPTMSA-N
InChI	InChI=1S/C28H57O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34- 24-28(31)26-36-37(32,33)35-25-27(30)23-29/h21-22,27-31H,2-20,23-26H2,1H3,(H,32,3 3)/b22-21-/t27-,28+/m0/s1
SMILES	[C@]([H])(O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=CCCCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)