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	LMGL02019FPC
Common Name	DG(11:0/0:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-undecanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
Synonyms	DG(31:5); DG(11:0_20:5)
Exact Mass	544.4128 (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	C34H56O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	DYKQKNXXUOVOOH-ZGSVFEJWSA-N
InChI	InChI=1S/C34H56O5/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/h5,7,11,13,15-16,18-19,21,23,32,3 5H,3-4,6,8-10,12,14,17,20,22,24-31H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,23-21-/t32 -/m1/s1
SMILES	C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)