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	LMGL02019B7J
Common Name	DG(18:3(6Z,9Z,12Z)/13:0/0:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-tridecanoyl-sn-glycerol
Synonyms	DG(31:3); DG(13:0_18:3)
Exact Mass	548.4441 (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	C34H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	PNIBHEUEEZKXSP-LJQWFNDJSA-N
InChI	InChI=1S/C34H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(36)38-31-32( 30-35)39-34(37)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,32,35H,3-10,12 ,14-15,18,20,22-31H2,1-2H3/b13-11-,17-16-,21-19-/t32-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCC)=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)