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	LMGL02029AOZ
Common Name	DG(O-18:1(9Z)/18:3(9Z,12Z,15Z)/0:0)
Systematic Name	1-(9Z-octadecenyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
Synonyms	DG(O-36:4); DG(O-18:1_18:3)
Exact Mass	602.5274 (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	C39H70O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	KQBNYVBKNKTZFL-ABDJRQFSSA-N
InChI	InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36- 40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38,4 0H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t38-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)