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	LMGL02049AAL
Common Name	DG(P-14:0/17:0/0:0)
Systematic Name	1-(1Z-tetradecenyl)-2-heptadecanoyl-sn-glycerol
Synonyms	DG(P-31:0); DG(P-14:0_17:0)
Exact Mass	538.4961 (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	C34H66O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	XFCKJARESGBTKG-NXMMQGBCSA-N
InChI	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34(36)38-33(31-35) 32-37-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33,35H,3-27,29,31-32H2,1-2H3/ b30-28-/t33-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)