In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/17:2(9Z,12Z)/18:3(9Z,12Z,15Z))
Systematic Name
1,2-di-(9Z,12Z-heptadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03010196
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.689390
Formula
C55H92O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
GLLPLUXSJCVIEI-CCLZGNAQSA-N
InChi (Click to copy)
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,14-19,23-28,52H,4-6,8-9,11-13,20-22,29-51H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,26-23-,27-24-,28-25-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 986.40
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.28
Molar Refractivity 262.04