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	LMGL02019IAI
Common Name	DG(20:3(5Z,8Z,11Z)/0:0/11:0)
Systematic Name	1-(5Z,8Z,11Z-eicosatrienoyl)-3-undecanoyl-sn-glycerol
Synonyms	DG(31:3); DG(11:0_20:3)
Exact Mass	548.4441 (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	C34H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	NXZZEEPDGNSKCC-QFXOTZPSSA-N
InChI	InChI=1S/C34H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-34(37)39- 31-32(35)30-38-33(36)28-26-24-22-12-10-8-6-4-2/h15-16,18-19,21,23,32,35H,3-14,17 ,20,22,24-31H2,1-2H3/b16-15-,19-18-,23-21-/t32-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCC)[C@]([H])(O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)