In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03012185
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
966.767640
Formula
C64H102O6
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)
KOZZUNXZDABDKX-FLQYGNNKSA-N
InChi (Click to copy)
InChI=1S/C64H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-20,24-29,32-35,39-40,42-43,61H,4-6,8-9,11-14,21-23,30-31,36-38,41,44-60H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,42-39-,43-40-/t61-/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(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1131.54
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.89
Molar Refractivity 303.21