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	LMGL02029AD7
Common Name	DG(O-16:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)/0:0)
Systematic Name	1-hexadecyl-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
Synonyms	DG(O-38:6); DG(O-16:0_22:6)
Exact Mass	626.5274 (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	C41H70O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	HEVKPTVNSVHQLO-PPQDYPONSA-N
InChI	InChI=1S/C41H70O4/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/h5,7,11,13,19-2 2,24,26,30,32,40,42H,3-4,6,8-10,12,14-18,23,25,27-29,31,33-39H2,1-2H3/b7-5-,13-1 1-,20-19+,22-21-,26-24-,32-30-/t40-/m0/s1
SMILES	OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)