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	LMGL02029AML
Common Name	DG(O-18:1(11Z)/18:2(9Z,11Z)/0:0)
Systematic Name	1-(11Z-octadecenyl)-2-(9Z,11Z-octadecadienoyl)-sn-glycerol
Synonyms	DG(O-36:3); DG(O-18:1_18:2)
Exact Mass	604.5431 (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	C39H72O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	IUURQQLEDLQHPZ-LWCWNHFQSA-N
InChI	InChI=1S/C39H72O4/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/h13-16,18,20,38,40H,3 -12,17,19,21-37H2,1-2H3/b15-13-,16-14-,20-18-/t38-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\C=C/CCCCCC)=O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)