In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/17:1(9Z)/18:1(9Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z-heptadecenoyl)-3-(9Z-octadecenoyl)-sn-glycerol
LM ID
LMGL03015433
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
828.720690
Formula
C53H96O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
CCUZGPOAOVBUID-JRTPCJRQSA-N
InChi (Click to copy)
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h18,21,23,25-27,50H,4-17,19-20,22,24,28-49H2,1-3H3/b21-18-,26-23-,27-25-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 962.36
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.39
Molar Refractivity 253.18