In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/21:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-heneicosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03012081
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
974.830240
Formula
C64H110O6
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)
RQKXTMUZRKICFA-SLBJEIHTSA-N
InChi (Click to copy)
InChI=1S/C64H110O6/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)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32,34-35,39,42,61H,4-6,8-9,11-15,17,20,22-24,26,29-31,33,36-38,40-41,43-60H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,34-32-,35-27-,42-39-/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(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1142.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.79
Molar Refractivity 303.59