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	LMGL02049AMP
Common Name	DG(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
Systematic Name	1-(1Z,11Z-octadecadienyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
Synonyms	DG(P-36:5); DG(P-18:1_18:4)
Exact Mass	598.4961 (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	C39H66O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	NDGWTLJJQQPWHB-ZIHLXGBPSA-N
InChI	InChI=1S/C39H66O4/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/h6,8,12-15,18,20,24,2 6,33,35,38,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34,36-37H2,1-2H3/b8-6-,14-12-, 15-13-,20-18-,26-24-,35-33-/t38-/m0/s1
SMILES	OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)