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	LMGL030296P3
Common Name	TG(O-18:1(9Z)/11:0/18:2(2E,4E))
Systematic Name	1-(9Z-octadecenyl)-2-undecanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
Synonyms	TG(O-47:3); TG(O-18:1_11:0_18:2)
Exact Mass	772.6945 (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	C50H92O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	JBWPHKCGIDPDSZ-PNRCNJSVSA-N
InChI	InChI=1S/C50H92O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-53-46-48(5 5-50(52)44-41-38-34-18-15-12-9-6-3)47-54-49(51)43-40-37-35-32-30-28-26-24-22-20- 17-14-11-8-5-2/h23,25,35,37,40,43,48H,4-22,24,26-34,36,38-39,41-42,44-47H2,1-3H3 /b25-23-,37-35+,43-40-/t48-/m1/s1
SMILES	C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCC C
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)