In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/18:3(6Z,9Z,12Z)/19:0)
Systematic Name
1-pentadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-nonadecanoyl-sn-glycerol
LM ID
LMGL03015187
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
856.751990
Formula
C55H100O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
HUJICKOFNHWLNH-SDNOKDSYSA-N
InChi (Click to copy)
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,34,37,52H,4-16,18-19,21-25,27,29-33,35-36,38-51H2,1-3H3/b20-17-,28-26-,37-34-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 996.96
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.17
Molar Refractivity 262.41