In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03010254
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
864.720690
Formula
C56H96O6
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)
CRAKBYXKEQVYKV-KUSDFXHASA-N
InChi (Click to copy)
InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-29,53H,4-6,8-9,11-15,18,21-23,30-52H2,1-3H3/b10-7-,19-16-,20-17-,27-24-,28-25-,29-26-/t53-/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\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1006.34
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.89
Molar Refractivity 266.75