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	LMGL02049AAY
Common Name	DG(P-14:0/18:2(2E,4E)/0:0)
Systematic Name	1-(1Z-tetradecenyl)-2-(2E,4E-octadecadienoyl)-sn-glycerol
Synonyms	DG(P-32:2); DG(P-14:0_18:2)
Exact Mass	548.4805 (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	C35H64O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1Z-alkenylacylglycerols [GL0204]
PubChem Compound ID (CID)	-
InChIKey	YIMDWXSZSFGBHU-UPWNBFRVSA-N
InChI	InChI=1S/C35H64O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32- 36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h24,26,28-31,34,36H,3-23,25,27,32 -33H2,1-2H3/b26-24+,30-28+,31-29-/t34-/m0/s1
SMILES	OC[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)