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	LMGL02049APB
Common Name	DG(P-18:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
Synonyms	DG(P-38:4); DG(P-18:1_20:3)
Exact Mass	628.5431 (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	C41H72O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	VMLURLBSKPPDIV-MDFGIWCWSA-N
InChI	InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(43)45- 40(38-42)39-44-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22 ,24,35,37,40,42H,3-10,12,14-16,21,23,25-34,36,38-39H2,1-2H3/b13-11-,19-17-,20-18 -,24-22-,37-35-/t40-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)