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	LMGL02049AD0
Common Name	DG(P-16:0/21:0/0:0)
Systematic Name	1-(1Z-hexadecenyl)-2-heneicosanoyl-sn-glycerol
Synonyms	DG(P-37:0); DG(P-16:0_21:0)
Exact Mass	622.5900 (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	C40H78O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	RNEDNJMUEHCYNF-QBLNNKPBSA-N
InChI	InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(42) 44-39(37-41)38-43-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h34,36,39,41H,3-33 ,35,37-38H2,1-2H3/b36-34-/t39-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)