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	LMGL01019AAN
Common Name	MG(17:2(9Z,12Z)/0:0/0:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-sn-glycerol
Synonyms	MG(17:2); MG(17:2)
Exact Mass	340.2614 (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	C20H36O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	OBSCAFUULBCARL-QTAUYDSASA-N
InChI	InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-2 1/h5-6,8-9,19,21-22H,2-4,7,10-18H2,1H3/b6-5-,9-8-/t19-/m0/s1
SMILES	OC[C@]([H])(O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)