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	LMGP04059ABX
Common Name	LPG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	-
Exact Mass	556.2801 (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	C28H45O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Monoacylglycerophosphoglycerols [GP0405]
PubChem Compound ID (CID)	-
InChIKey	MGCOSBZSSKOQOR-HBJUBMHUSA-N
InChI	InChI=1S/C28H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32) 35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h3-4,6-7,9-10,12-13,15-16,18-19,26- 27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19 -18-/t26-,27+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(O)COC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)