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

Submission ID: P33
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [1, 3, 17, 5]
  Fragment all atoms: [1, 23, 24, 15, 51, 3, 27, 28, 17, 5, 31, 32, 7, 35, 36, 19]
  

• C₁₂H₂₅O₇
  Fragment probability: 0.77
  Fragment mass: 281.3217000000001
  Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10, 20, 8, 6]
  Fragment all atoms: [1, 23, 24, 15, 51, 3, 27, 28, 17, 5, 31, 32, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22, 12, 45, 46, 10, 41, 42, 20, 8, 37, 38, 6, 33, 34, 18]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9]
  Fragment all atoms: [1, 23, 24, 15, 51, 3, 27, 28, 17, 5, 31, 32, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10]
  Fragment all atoms: [1, 23, 24, 15, 51, 3, 27, 28, 17, 5, 31, 32, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22, 12, 45, 46, 10, 41, 42, 20]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13]
  Fragment all atoms: [1, 23, 24, 15, 51, 3, 27, 28, 17, 5, 31, 32, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22]
  

• C₁₂H₂₅O₇
  Fragment probability: 0.77
  Fragment mass: 281.3217000000001
  Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9, 19, 7, 5]
  Fragment all atoms: [2, 25, 26, 16, 52, 4, 29, 30, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21, 11, 43, 44, 9, 39, 40, 19, 7, 35, 36, 5, 31, 32, 17]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 4, 18, 6]
  Fragment all atoms: [2, 25, 26, 16, 52, 4, 29, 30, 18, 6, 33, 34, 8, 37, 38, 20]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9]
  Fragment all atoms: [2, 25, 26, 16, 52, 4, 29, 30, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21, 11, 43, 44, 9, 39, 40, 19]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10]
  Fragment all atoms: [2, 25, 26, 16, 52, 4, 29, 30, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13]
  Fragment all atoms: [2, 25, 26, 16, 52, 4, 29, 30, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10, 20, 8, 6]
  Fragment all atoms: [5, 31, 32, 17, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22, 12, 45, 46, 10, 41, 42, 20, 8, 37, 38, 6, 33, 34, 18]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 19, 9]
  Fragment all atoms: [5, 31, 32, 17, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10]
  Fragment all atoms: [5, 31, 32, 17, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22, 12, 45, 46, 10, 41, 42, 20]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13]
  Fragment all atoms: [5, 31, 32, 17, 7, 35, 36, 19, 9, 39, 40, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9]
  Fragment all atoms: [6, 33, 34, 18, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21, 11, 43, 44, 9, 39, 40, 19]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 20, 10]
  Fragment all atoms: [6, 33, 34, 18, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 8, 20, 10, 12, 22, 14, 13]
  Fragment all atoms: [6, 33, 34, 18, 8, 37, 38, 20, 10, 41, 42, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [9, 11, 21, 13, 14, 22, 12, 10]
  Fragment all atoms: [9, 39, 40, 19, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22, 12, 45, 46, 10, 41, 42, 20]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [9, 11, 21, 13]
  Fragment all atoms: [9, 39, 40, 19, 11, 43, 44, 21, 13, 47, 48, 14, 49, 50, 22]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [10, 12, 22, 14, 13]
  Fragment all atoms: [10, 41, 42, 20, 12, 45, 46, 22, 14, 49, 50, 13, 47, 48, 21]
  

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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