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	LMGL02019ICS
Common Name	DG(20:3(8Z,11Z,14Z)/0:0/10:0)
Systematic Name	1-(8Z,11Z,14Z-eicosatrienoyl)-3-decanoyl-sn-glycerol
Synonyms	DG(30:3); DG(10:0_20:3)
Exact Mass	534.4284 (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	C33H58O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	JSXWMNQCPKJGEX-GTHBDEBQSA-N
InChI	InChI=1S/C33H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(36)38- 30-31(34)29-37-32(35)27-25-23-21-10-8-6-4-2/h11-12,14-15,17-18,31,34H,3-10,13,16 ,19-30H2,1-2H3/b12-11-,15-14-,18-17-/t31-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)