In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/17:2(9Z,12Z)/18:0)
Systematic Name
1-tridecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol
LM ID
LMGL03013884
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
802.705040
Formula
C51H94O6
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)
KODQMJBOCBTZGZ-NQPBJARZSA-N
InChi (Click to copy)
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h14,17,23,25,48H,4-13,15-16,18-22,24,26-47H2,1-3H3/b17-14-,25-23-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 930.40
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.84
Molar Refractivity 244.04