In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/18:3(9Z,12Z,15Z)/19:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-nonadecanoyl-sn-glycerol
LM ID
LMGL03014826
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
840.720690
Formula
C54H96O6
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)
SJQMHIAHRCGOFO-WFBMQPNDSA-N
InChi (Click to copy)
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,51H,4-7,9-10,12-14,16,19,21-24,26,28-50H2,1-3H3/b11-8-,18-15-,20-17-,27-25-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 977.02
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.56
Molar Refractivity 257.70