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

Submission ID: OFF
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.70

List of identified carbohydrate fragments:

• C₆H₅O₅
  Fragment probability: 0.62
  Fragment mass: 142.1092
  Fragment main chain atoms: [19, 13, 18, 32, 20]
  Fragment all atoms: [19, 26, 27, 52, 13, 46, 47, 18, 48, 22, 49, 23, 33, 32, 20, 28]
  

• C₆H₆O₇
  Fragment probability: 0.77
  Fragment mass: 187.1266
  Fragment main chain atoms: [19, 13, 18, 22, 33, 21]
  Fragment all atoms: [19, 26, 27, 52, 13, 46, 47, 18, 48, 32, 22, 49, 23, 30, 31, 53, 33, 21, 29]
  

• C₅H₆O₆
  Fragment probability: 0.82
  Fragment mass: 162.09730000000002
  Fragment main chain atoms: [19, 13, 18, 22, 23]
  Fragment all atoms: [19, 26, 27, 52, 13, 46, 47, 18, 48, 32, 22, 49, 33, 23, 30, 31, 53]
  

• C₃H₄O₃
  Fragment probability: 0.97
  Fragment mass: 101.0805
  Fragment main chain atoms: [19, 13, 18]
  Fragment all atoms: [19, 26, 27, 52, 13, 46, 47, 18, 48, 32]
  

• C₉H₈O₇
  Fragment probability: 0.61
  Fragment mass: 216.14460000000003
  Fragment main chain atoms: [19, 13, 18, 22, 33, 21, 12]
  Fragment all atoms: [19, 26, 27, 52, 13, 46, 47, 18, 48, 32, 22, 49, 23, 30, 31, 53, 33, 21, 29, 12, 45, 6, 39, 15]
  

• C₇H₅O₆
  Fragment probability: 0.61
  Fragment mass: 167.13849999999996
  Fragment main chain atoms: [20, 32, 18, 22, 33, 21]
  Fragment all atoms: [20, 28, 32, 18, 48, 13, 46, 47, 19, 22, 49, 23, 30, 31, 53, 33, 21, 29]
  

• C₆H₅O₅
  Fragment probability: 0.62
  Fragment mass: 142.1092
  Fragment main chain atoms: [20, 32, 18, 22, 23]
  Fragment all atoms: [20, 28, 32, 18, 48, 13, 46, 47, 19, 22, 49, 33, 23, 30, 31, 53]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 97.09179999999999
  Fragment main chain atoms: [20, 32, 18]
  Fragment all atoms: [20, 28, 32, 18, 48, 13, 46, 47, 19]
  

• C₃H₂O₂
  Fragment probability: 0.50
  Fragment mass: 82.05740000000002
  Fragment main chain atoms: [20, 11, 5]
  Fragment all atoms: [20, 28, 32, 11, 44, 5, 38]
  

• C₁₀H₇O₆
  Fragment probability: 0.47
  Fragment mass: 196.1565
  Fragment main chain atoms: [20, 32, 18, 22, 33, 21, 12]
  Fragment all atoms: [20, 28, 32, 18, 48, 13, 46, 47, 19, 22, 49, 23, 30, 31, 53, 33, 21, 29, 12, 45, 6, 39, 15]
  

• C₅H₅O₅
  Fragment probability: 0.95
  Fragment mass: 128.0827
  Fragment main chain atoms: [21, 33, 22, 23]
  Fragment all atoms: [21, 29, 33, 22, 49, 18, 48, 13, 46, 47, 32, 23, 30, 31, 53]
  

• C₆H₅O₅
  Fragment probability: 0.62
  Fragment mass: 126.10979999999999
  Fragment main chain atoms: [21, 33, 22, 18]
  Fragment all atoms: [21, 29, 33, 22, 49, 23, 30, 31, 53, 18, 48, 13, 46, 47, 19, 32]
  

• C₃H₂O₄
  Fragment probability: 0.73
  Fragment mass: 112.0833
  Fragment main chain atoms: [21, 33, 22]
  Fragment all atoms: [21, 29, 33, 22, 49, 23, 30, 31, 53]
  

• C₆H₄O₂
  Fragment probability: 0.33
  Fragment mass: 82.05740000000002
  Fragment main chain atoms: [21, 12, 6]
  Fragment all atoms: [21, 29, 33, 12, 45, 6, 39, 15, 3, 4, 36, 37]
  

• C₁₀H₇O₆
  Fragment probability: 0.47
  Fragment mass: 196.1565
  Fragment main chain atoms: [21, 33, 22, 18, 32, 20, 11]
  Fragment all atoms: [21, 29, 33, 22, 49, 23, 30, 31, 53, 18, 48, 13, 46, 47, 19, 32, 20, 28, 11, 44, 5, 38, 14]
  

• C₄H₂O₂
  Fragment probability: 0.38
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [21, 12]
  Fragment all atoms: [21, 29, 33, 12, 45, 6, 39, 15]
  

• C₅H₅O₄
  Fragment probability: 0.65
  Fragment mass: 101.0805
  Fragment main chain atoms: [23, 22, 18]
  Fragment all atoms: [23, 30, 31, 53, 22, 49, 33, 18, 48, 13, 46, 47, 19, 32]
  

• C₂H₂O₃
  Fragment probability: 0.80
  Fragment mass: 87.054
  Fragment main chain atoms: [23, 22]
  Fragment all atoms: [23, 30, 31, 53, 22, 49, 33]
  

• C₈H₇O₅
  Fragment probability: 0.53
  Fragment mass: 183.1379
  Fragment main chain atoms: [23, 22, 18, 32, 20, 11, 5]
  Fragment all atoms: [23, 30, 31, 53, 22, 49, 33, 18, 48, 13, 46, 47, 19, 32, 20, 28, 11, 44, 5, 38]
  

• C₉H₇O₅
  Fragment probability: 0.47
  Fragment mass: 171.12720000000002
  Fragment main chain atoms: [23, 22, 18, 32, 20, 11]
  Fragment all atoms: [23, 30, 31, 53, 22, 49, 33, 18, 48, 13, 46, 47, 19, 32, 20, 28, 11, 44, 5, 38, 14]
  

• C₈H₇O₅
  Fragment probability: 0.53
  Fragment mass: 157.10070000000002
  Fragment main chain atoms: [23, 22, 33, 21, 12]
  Fragment all atoms: [23, 30, 31, 53, 22, 49, 18, 48, 13, 46, 47, 32, 33, 21, 29, 12, 45, 6, 39, 15]
  

• C₉H₇O₅
  Fragment probability: 0.47
  Fragment mass: 155.12779999999998
  Fragment main chain atoms: [18, 22, 33, 21, 12]
  Fragment all atoms: [18, 48, 13, 46, 47, 19, 32, 22, 49, 23, 30, 31, 53, 33, 21, 29, 12, 45, 6, 39, 15]
  

• C₆H₄O₄
  Fragment probability: 0.50
  Fragment mass: 141.10129999999998
  Fragment main chain atoms: [22, 33, 21, 12]
  Fragment all atoms: [22, 49, 23, 30, 31, 53, 33, 21, 29, 12, 45, 6, 39, 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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