In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/18:3(6Z,9Z,12Z)/22:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-docosanoyl-sn-glycerol
LM ID
LMGL03015547
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
896.783290
Formula
C58H104O6
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)
GIWVAEISKDOPBU-QDQNGMDMSA-N
InChi (Click to copy)
InChI=1S/C58H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h17-18,20-21,26,31,37,40,55H,4-16,19,22-25,27-30,32-36,38-39,41-54H2,1-3H3/b20-17-,21-18-,31-26-,40-37-/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1046.22
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.12
Molar Refractivity 276.17