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	LMGL02019D2D
Common Name	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/12:0/0:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-dodecanoyl-sn-glycerol
Synonyms	DG(34:6); DG(12:0_22:6)
Exact Mass	584.4441 (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	C37H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	CRMDIYOAUXJVOE-WPLBMBJRSA-N
InChI	InChI=1S/C37H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36( 39)41-34-35(33-38)42-37(40)32-30-28-26-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,2 1-22,25,27,35,38H,3-4,6,8-10,12,14,17,20,23-24,26,28-34H2,1-2H3/b7-5-,13-11-,16- 15-,19-18-,22-21-,27-25-/t35-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)