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

Submission ID: P15
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:

• C₁₂H₂₅O₇
  Fragment probability: 0.77
  Fragment mass: 281.3217000000001
  Fragment main chain atoms: [2, 3, 16, 6, 7, 18, 10, 11, 20, 13, 12, 19, 9, 8, 17, 5, 4]
  Fragment all atoms: [2, 24, 25, 14, 48, 3, 26, 27, 16, 6, 32, 33, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19, 9, 38, 39, 8, 36, 37, 17, 5, 30, 31, 4, 28, 29, 15]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 3, 16, 6]
  Fragment all atoms: [2, 24, 25, 14, 48, 3, 26, 27, 16, 6, 32, 33, 7, 34, 35, 18]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [2, 3, 16, 6, 7, 18, 10, 11, 20, 13, 12, 19, 9, 8]
  Fragment all atoms: [2, 24, 25, 14, 48, 3, 26, 27, 16, 6, 32, 33, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19, 9, 38, 39, 8, 36, 37, 17]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 3, 16, 6, 7, 18, 10]
  Fragment all atoms: [2, 24, 25, 14, 48, 3, 26, 27, 16, 6, 32, 33, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [2, 3, 16, 6, 7, 18, 10, 11, 20, 13, 12]
  Fragment all atoms: [2, 24, 25, 14, 48, 3, 26, 27, 16, 6, 32, 33, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [4, 5, 17, 8, 9, 19, 12, 13, 20, 11, 10, 18, 7, 6]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 17, 8, 36, 37, 9, 38, 39, 19, 12, 44, 45, 13, 46, 47, 20, 11, 42, 43, 10, 40, 41, 18, 7, 34, 35, 6, 32, 33, 16]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [4, 5, 17, 8]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 17, 8, 36, 37, 9, 38, 39, 19]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [4, 5, 17, 8, 9, 19, 12, 13, 20, 11, 10]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 17, 8, 36, 37, 9, 38, 39, 19, 12, 44, 45, 13, 46, 47, 20, 11, 42, 43, 10, 40, 41, 18]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [4, 5, 17, 8, 9, 19, 12]
  Fragment all atoms: [4, 28, 29, 15, 5, 30, 31, 17, 8, 36, 37, 9, 38, 39, 19, 12, 44, 45, 13, 46, 47, 20]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [4, 15, 1]
  Fragment all atoms: [4, 28, 29, 5, 30, 31, 17, 15, 1, 21, 22, 23]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [6, 7, 18, 10, 11, 20, 13, 12, 19, 9, 8]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19, 9, 38, 39, 8, 36, 37, 17]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 7, 18, 10]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 7, 18, 10, 11, 20, 13, 12]
  Fragment all atoms: [6, 32, 33, 16, 7, 34, 35, 18, 10, 40, 41, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [8, 9, 19, 12, 13, 20, 11, 10]
  Fragment all atoms: [8, 36, 37, 17, 9, 38, 39, 19, 12, 44, 45, 13, 46, 47, 20, 11, 42, 43, 10, 40, 41, 18]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [8, 9, 19, 12]
  Fragment all atoms: [8, 36, 37, 17, 9, 38, 39, 19, 12, 44, 45, 13, 46, 47, 20]
  

• C₅H₁₁O₃
  Fragment probability: 0.75
  Fragment mass: 119.1386
  Fragment main chain atoms: [8, 17, 5, 4, 15, 1]
  Fragment all atoms: [8, 36, 37, 9, 38, 39, 19, 17, 5, 30, 31, 4, 28, 29, 15, 1, 21, 22, 23]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [10, 11, 20, 13, 12]
  Fragment all atoms: [10, 40, 41, 18, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19]
  

• C₉H₁₉O₅
  Fragment probability: 0.75
  Fragment mass: 207.24340000000004
  Fragment main chain atoms: [10, 11, 20, 13, 12, 19, 9, 8, 17, 5, 4, 15, 1]
  Fragment all atoms: [10, 40, 41, 18, 11, 42, 43, 20, 13, 46, 47, 12, 44, 45, 19, 9, 38, 39, 8, 36, 37, 17, 5, 30, 31, 4, 28, 29, 15, 1, 21, 22, 23]
  

• C₇H₁₅O₄
  Fragment probability: 0.75
  Fragment mass: 163.191
  Fragment main chain atoms: [12, 19, 9, 8, 17, 5, 4, 15, 1]
  Fragment all atoms: [12, 44, 45, 13, 46, 47, 20, 19, 9, 38, 39, 8, 36, 37, 17, 5, 30, 31, 4, 28, 29, 15, 1, 21, 22, 23]
  

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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