In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/18:2(6Z,9Z)/17:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-(6Z,9Z-octadecadienoyl)-3-heptadecanoyl-sn-glycerol
LM ID
LMGL0301AS1U
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.736340
Formula
C54H98O6
Predict MS/MS spectrum ([M+NH4]+)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
KXCPDARXDXSAKP-VCISAPHKSA-N
InChi (Click to copy)
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21,24-25,27,33,36,51H,4-20,22-23,26,28-32,34-35,37-50H2,1-3H3/b24-21-,27-25-,36-33-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases