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	LMGL02029AIQ
Common Name	DG(O-16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name	1-(9Z-hexadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
Synonyms	DG(O-38:5); DG(O-16:1_22:4)
Exact Mass	628.5431 (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	C41H72O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	IJBFUJGAAUGQDF-GIPPXJQDSA-N
InChI	InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41( 43)45-40(38-42)39-44-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13-14,16-17 ,19,21-22,24,26,40,42H,3-10,12,15,18,20,23,25,27-39H2,1-2H3/b13-11-,16-14-,19-17 -,22-21-,26-24-/t40-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)