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	LMGL02049AIF
Common Name	DG(P-16:1(9Z)/20:4(5E,8E,11E,14E)/0:0)
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
Synonyms	DG(P-36:5); DG(P-16:1_20:4)
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	DJNMUTBGBJQTIZ-DXJPMOFRSA-N
InChI	InChI=1S/C39H66O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43- 38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21 -22,26,28,33,35,38,40H,3-10,12,15,18,20,23-25,27,29-32,34,36-37H2,1-2H3/b13-11+, 16-14-,19-17+,22-21+,28-26+,35-33-/t38-/m0/s1
SMILES	OC[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)