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	LMGP04029A4E
Common Name	PG(O-22:0/14:1(9Z))
Systematic Name	1-docosyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-36:1); PG(O-22:0/14:1)
Exact Mass	762.5775 (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	C42H83O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	QQEIETFAHHSPPE-KVZGBELESA-N
InChI	InChI=1S/C42H83O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35 -48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-14-12-10-8 -6-4-2/h10,12,40-41,43-44H,3-9,11,13-39H2,1-2H3,(H,46,47)/b12-10-/t40-,41+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCC CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)