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	LMGL01019AEG
Common Name	MG(0:0/26:2(5E,9Z)/0:0)
Systematic Name	2-(5Z,9E-hexacosadienoyl)-sn-glycerol
Synonyms	MG(26:2); MG(26:2)
Exact Mass	466.4022 (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	C29H54O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	ODJFNYJRYIJFJQ-MMAYDTCNSA-N
InChI	InChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-29(32)33-28(26-30)27-31/h17-18,21-22,28,30-31H,2-16,19-20,23-27H2,1H3/b18-1 7-,22-21+
SMILES	OC[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)CO
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)