In-Silico Structure Database (LMISSD)

Common Name
TG(18:0/15:0/26:2(5Z,9E))
Systematic Name
1-octadecanoyl-2-pentadecanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301BC42
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.877190
Formula
C62H116O6
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)
CPMRVKOIBNQRLR-KUIWCNPDSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-26-23-20-17-14-11-8-5-2/h34,36,43,46,59H,4-33,35,37-42,44-45,47-58H2,1-3H3/b36-34+,46-43-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O

References

Other Databases