• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: MJI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [17, 29, 18]
  Fragment all atoms: [17, 67, 68, 16, 65, 66, 15, 63, 64, 29, 18, 69, 70]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [17, 29, 18, 21, 19]
  Fragment all atoms: [17, 67, 68, 16, 65, 66, 15, 63, 64, 29, 18, 69, 70, 21, 75, 31, 19, 71, 72, 30]
  

• C₈H₁₃O₃
  Fragment probability: 0.59
  Fragment mass: 143.15999999999997
  Fragment main chain atoms: [17, 29, 18, 21, 19, 30, 20]
  Fragment all atoms: [17, 67, 68, 16, 65, 66, 15, 63, 64, 29, 18, 69, 70, 21, 75, 31, 19, 71, 72, 30, 20, 73, 74, 22]
  

• C₇H₁₄O₄
  Fragment probability: 0.79
  Fragment mass: 212.1371
  Fragment main chain atoms: [17, 29, 18, 21, 31, 32, 28, 2]
  Fragment all atoms: [17, 67, 68, 16, 65, 66, 15, 63, 64, 29, 18, 69, 70, 21, 75, 19, 71, 72, 30, 31, 32, 28, 2, 36, 37, 38]
  

• C₄H₈O₄
  Fragment probability: 1.00
  Fragment mass: 184.0841
  Fragment main chain atoms: [18, 21, 31, 32, 28, 2]
  Fragment all atoms: [18, 69, 70, 29, 21, 75, 19, 71, 72, 30, 31, 32, 28, 2, 36, 37, 38]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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