In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/22:0/22:2(13Z,16Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-docosanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03011732
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
982.892840
Formula
C64H118O6
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)
LLYKBMBREASRTN-QNVLTPFLSA-N
InChi (Click to copy)
InChI=1S/C64H118O6/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/h16,19,24-25,27-28,61H,4-15,17-18,20-23,26,29-60H2,1-3H3/b19-16-,27-24-,28-25-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1152.66
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 21.68
Molar Refractivity 303.96