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

Submission ID: T80
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [19, 20, 32, 21]
  Fragment all atoms: [19, 75, 76, 31, 20, 77, 78, 32, 21, 79, 80, 22, 81, 82, 33]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [19, 20, 32, 21, 22, 33, 23]
  Fragment all atoms: [19, 75, 76, 31, 20, 77, 78, 32, 21, 79, 80, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [19, 20, 32, 21, 22, 33, 23, 24, 34, 25]
  Fragment all atoms: [19, 75, 76, 31, 20, 77, 78, 32, 21, 79, 80, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [19, 20, 32, 21, 22, 33, 23, 24, 34, 25, 26, 35, 27]
  Fragment all atoms: [19, 75, 76, 31, 20, 77, 78, 32, 21, 79, 80, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [19, 31, 2]
  Fragment all atoms: [19, 75, 76, 20, 77, 78, 32, 31, 2, 40, 41, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [21, 22, 33, 23]
  Fragment all atoms: [21, 79, 80, 32, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [21, 22, 33, 23, 24, 34, 25]
  Fragment all atoms: [21, 79, 80, 32, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [21, 22, 33, 23, 24, 34, 25, 26, 35, 27]
  Fragment all atoms: [21, 79, 80, 32, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36]
  

• C₁₁H₂₀O₆
  Fragment probability: 0.73
  Fragment mass: 218.24620000000004
  Fragment main chain atoms: [21, 22, 33, 23, 24, 34, 25, 26, 35, 27, 28, 36, 29]
  Fragment all atoms: [21, 79, 80, 32, 22, 81, 82, 33, 23, 83, 84, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36, 29, 18, 73, 74, 17, 71, 72, 30]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [21, 32, 20, 19, 31, 2]
  Fragment all atoms: [21, 79, 80, 22, 81, 82, 33, 32, 20, 77, 78, 19, 75, 76, 31, 2, 40, 41, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [23, 24, 34, 25]
  Fragment all atoms: [23, 83, 84, 33, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [23, 24, 34, 25, 26, 35, 27]
  Fragment all atoms: [23, 83, 84, 33, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36]
  

• C₉H₁₆O₅
  Fragment probability: 0.72
  Fragment mass: 174.1938
  Fragment main chain atoms: [23, 24, 34, 25, 26, 35, 27, 28, 36, 29]
  Fragment all atoms: [23, 83, 84, 33, 24, 85, 86, 34, 25, 87, 88, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36, 29, 18, 73, 74, 17, 71, 72, 30]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [23, 33, 22, 21, 32, 20, 19, 31, 2]
  Fragment all atoms: [23, 83, 84, 24, 85, 86, 34, 33, 22, 81, 82, 21, 79, 80, 32, 20, 77, 78, 19, 75, 76, 31, 2, 40, 41, 42]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [25, 26, 35, 27]
  Fragment all atoms: [25, 87, 88, 34, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 130.1414
  Fragment main chain atoms: [25, 26, 35, 27, 28, 36, 29]
  Fragment all atoms: [25, 87, 88, 34, 26, 89, 90, 35, 27, 91, 92, 28, 93, 94, 36, 29, 18, 73, 74, 17, 71, 72, 30]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [25, 34, 24, 23, 33, 22, 21, 32, 20, 19, 31, 2]
  Fragment all atoms: [25, 87, 88, 26, 89, 90, 35, 34, 24, 85, 86, 23, 83, 84, 33, 22, 81, 82, 21, 79, 80, 32, 20, 77, 78, 19, 75, 76, 31, 2, 40, 41, 42]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 86.089
  Fragment main chain atoms: [27, 28, 36, 29]
  Fragment all atoms: [27, 91, 92, 35, 28, 93, 94, 36, 29, 18, 73, 74, 17, 71, 72, 30]
  

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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