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	LMGL02019B7H
Common Name	DG(18:3(6Z,9Z,12Z)/11:0/0:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-undecanoyl-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	OPYKMLUEOYTZMN-DXLNYBGCSA-N
InChI	InChI=1S/C32H56O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-31(34)36-29-30( 28-33)37-32(35)27-25-23-20-12-10-8-6-4-2/h11,13,15-16,18-19,30,33H,3-10,12,14,17 ,20-29H2,1-2H3/b13-11-,16-15-,19-18-/t30-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)