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	LMGL01019AAT
Common Name	MG(18:1(4E)/0:0/0:0)
Systematic Name	1-(4E-octadecenoyl)-sn-glycerol
Synonyms	MG(18:1); MG(18:1)
Exact Mass	356.2927 (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	C21H40O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	YQOYAJBVUKIJGT-JWHUVLAVSA-N
InChI	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)1 8-22/h14-15,20,22-23H,2-13,16-19H2,1H3/b15-14+/t20-/m0/s1
SMILES	OC[C@]([H])(O)COC(CC/C=C/CCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)