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

Submission ID: P03
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [3, 9, 14, 7, 1, 5]
  Fragment all atoms: [3, 20, 21, 11, 36, 9, 32, 33, 14, 7, 28, 29, 1, 16, 17, 5, 24, 25, 13]
  

• C₈H₁₇O₃
  Fragment probability: 0.66
  Fragment mass: 147.1916
  Fragment main chain atoms: [3, 9, 14, 7, 1, 5, 13, 6]
  Fragment all atoms: [3, 20, 21, 11, 36, 9, 32, 33, 14, 7, 28, 29, 1, 16, 17, 5, 24, 25, 13, 6, 26, 27, 2, 18, 19, 8, 30, 31]
  

• C₅H₁₁O₂
  Fragment probability: 0.65
  Fragment mass: 89.1127
  Fragment main chain atoms: [3, 9, 14, 7]
  Fragment all atoms: [3, 20, 21, 11, 36, 9, 32, 33, 14, 7, 28, 29, 1, 16, 17, 5, 24, 25]
  

• C₈H₁₇O₃
  Fragment probability: 0.66
  Fragment mass: 147.1916
  Fragment main chain atoms: [4, 10, 15, 8, 2, 6, 13, 5]
  Fragment all atoms: [4, 22, 23, 12, 37, 10, 34, 35, 15, 8, 30, 31, 2, 18, 19, 6, 26, 27, 13, 5, 24, 25, 1, 16, 17, 7, 28, 29]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [4, 10, 15, 8, 2, 6]
  Fragment all atoms: [4, 22, 23, 12, 37, 10, 34, 35, 15, 8, 30, 31, 2, 18, 19, 6, 26, 27, 13]
  

• C₅H₁₁O₂
  Fragment probability: 0.65
  Fragment mass: 89.1127
  Fragment main chain atoms: [4, 10, 15, 8]
  Fragment all atoms: [4, 22, 23, 12, 37, 10, 34, 35, 15, 8, 30, 31, 2, 18, 19, 6, 26, 27]
  

• C₆H₁₂O₁
  Fragment probability: 0.58
  Fragment mass: 72.10539999999999
  Fragment main chain atoms: [5, 13, 6]
  Fragment all atoms: [5, 24, 25, 1, 16, 17, 7, 28, 29, 13, 6, 26, 27, 2, 18, 19, 8, 30, 31]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [5, 1, 7]
  Fragment all atoms: [5, 24, 25, 13, 1, 16, 17, 7, 28, 29, 14]
  

• C₆H₁₂O₂
  Fragment probability: 0.67
  Fragment mass: 102.13129999999998
  Fragment main chain atoms: [5, 13, 6, 2, 8]
  Fragment all atoms: [5, 24, 25, 1, 16, 17, 7, 28, 29, 13, 6, 26, 27, 2, 18, 19, 8, 30, 31, 15]
  

• C₆H₁₂O₂
  Fragment probability: 0.67
  Fragment mass: 102.13129999999998
  Fragment main chain atoms: [6, 13, 5, 1, 7]
  Fragment all atoms: [6, 26, 27, 2, 18, 19, 8, 30, 31, 13, 5, 24, 25, 1, 16, 17, 7, 28, 29, 14]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [6, 2, 8]
  Fragment all atoms: [6, 26, 27, 13, 2, 18, 19, 8, 30, 31, 15]
  

• C₆H₁₂O₃
  Fragment probability: 0.75
  Fragment mass: 132.1572
  Fragment main chain atoms: [7, 1, 5, 13, 6, 2, 8]
  Fragment all atoms: [7, 28, 29, 14, 1, 16, 17, 5, 24, 25, 13, 6, 26, 27, 2, 18, 19, 8, 30, 31, 15]
  

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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