In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/20:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-eicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03014898
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
906.767640
Formula
C59H102O6
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)
HHOXMNWYACDQOZ-KSVLYWAXSA-N
InChi (Click to copy)
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29,31,34,37,56H,4-6,8-9,11-14,17,20-23,25,27-28,30,32-33,35-36,38-55H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,31-29-,37-34-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1058.24
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.06
Molar Refractivity 280.60