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	LMGL02019GVU
Common Name	DG(18:1(6Z)/0:0/13:0)
Systematic Name	1-(6Z-octadecenoyl)-3-tridecanoyl-sn-glycerol
Synonyms	DG(31:1); DG(13:0_18:1)
Exact Mass	552.4754 (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	C34H64O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	ZKIRVSYZNIOJKN-KDCLMIJCSA-N
InChI	InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-31-32( 35)30-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h19,21,32,35H,3-18,20,22-31H2,1-2 H3/b21-19-/t32-/m0/s1
SMILES	C(OC(=O)CCCCCCCCCCCC)[C@]([H])(O)COC(CCCC/C=C\CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)