In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-heptadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03015430
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.720690
Formula
C57H96O6
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)
MXUGAJWJFXDNCX-NKGFQIBESA-N
InChi (Click to copy)
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27,29-30,33,35,41,44,54H,4-6,8-9,11-15,17,20,22-24,26,28,31-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,21-18-,27-25-,30-29-,35-33-,44-41-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1021.00
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.06
Molar Refractivity 271.27