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	LMGL01019ABW
Common Name	MG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/0:0/0:0)
Systematic Name	1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
Synonyms	MG(22:6); MG(22:6)
Exact Mass	402.2770 (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	C25H38O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	RDAFZGOADCJVEV-XHVXGZRJSA-N
InChI	InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)2 9-23-24(27)22-26/h3-4,6-7,10-13,15-16,18-19,24,26-27H,2,5,8-9,14,17,20-23H2,1H3/ b4-3-,7-6-,11-10+,13-12-,16-15-,19-18-/t24-/m0/s1
SMILES	OC[C@]([H])(O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)