In-Silico Structure Database (LMISSD)

Common Name
TG(16:0/16:1(9Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03010065
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
826.705040
Formula
C53H94O6
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)
RHUJINIOQZVHBP-OANVKHJTSA-N
InChi (Click to copy)
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-26,50H,4-6,8-9,11-15,17-18,20,22-23,27-49H2,1-3H3/b10-7-,19-16-,24-21-,26-25-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 959.72
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.17
Molar Refractivity 253.08