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	LMGL02019ADG
Common Name	DG(11:0/18:3(9Z,12Z,15Z)/0:0)
Systematic Name	1-undecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
Synonyms	DG(29:3); DG(11:0_18:3)
Exact Mass	520.4128 (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	C32H56O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	ZIKQPHLYVULAOC-MTFKIQRVSA-N
InChI	InChI=1S/C32H56O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-32(35)37-30(28- 33)29-36-31(34)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,30,33H,3-4,6,8-10,12,1 4,17-29H2,1-2H3/b7-5-,13-11-,16-15-/t30-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)