In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/18:4(9E,11E,13E,15E)/30:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-triacontanoyl-sn-glycerol
LM ID
LMGL0301A9J3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1032.908490
Formula
C68H120O6
Predict MS/MS spectrum ([M+NH4]+)
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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)
CZQGFEDMSCPOLW-CVNJNJOOSA-N
InChi (Click to copy)
InChI=1S/C68H120O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-40-26-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23-24,26-27,40,65H,4-7,9-10,12-13,16,19,21-22,25,28-39,41-64H2,1-3H3/b11-8+,17-14+,18-15-,23-20+,27-24-,40-26+/t65-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases