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	LMGP04029ABF
Common Name	PG(O-14:0/20:2(5Z,8Z))
Systematic Name	1-tetradecyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-34:2); PG(O-14:0/20:2)
Exact Mass	732.5305 (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	C40H77O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	DZCUCKDAEAGJJC-DVFIMROESA-N
InChI	InChI=1S/C40H77O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-40(43)49 -39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-16-14-12-10-8-6-4-2 /h20-21,24,26,38-39,41-42H,3-19,22-23,25,27-37H2,1-2H3,(H,44,45)/b21-20-,26-24-/ t38-,39+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)