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

Submission ID: KD0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.80

List of identified carbohydrate fragments:

• C₈H₁₃O₈
  Fragment probability: 0.98
  Fragment mass: 237.1835000000001
  Fragment main chain atoms: [2, 5, 7, 6, 3, 1, 4, 8]
  Fragment all atoms: [2, 23, 24, 19, 5, 26, 11, 30, 7, 28, 13, 32, 6, 27, 12, 31, 3, 25, 9, 29, 1, 21, 22, 4, 10, 8, 15, 14, 33]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 147.14870000000002
  Fragment main chain atoms: [2, 5, 7, 6, 3]
  Fragment all atoms: [2, 23, 24, 19, 5, 26, 11, 30, 7, 28, 13, 32, 6, 27, 12, 31, 3, 25, 1, 21, 22, 4, 9, 29]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 5, 7, 6]
  Fragment all atoms: [2, 23, 24, 19, 5, 26, 11, 30, 7, 28, 13, 32, 6, 27, 3, 25, 1, 21, 22, 9, 29, 12, 31]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 23, 24, 19, 5, 26, 11, 30, 7, 28, 13, 32]
  

• C₇H₁₂O₆
  Fragment probability: 0.86
  Fragment mass: 221.18410000000006
  Fragment main chain atoms: [2, 5, 7, 6, 3, 1, 4]
  Fragment all atoms: [2, 23, 24, 19, 5, 26, 11, 30, 7, 28, 13, 32, 6, 27, 12, 31, 3, 25, 9, 29, 1, 21, 22, 4, 10]
  

• C₄H₅O₄
  Fragment probability: 0.96
  Fragment mass: 130.09850000000003
  Fragment main chain atoms: [8, 4, 1, 3]
  Fragment all atoms: [8, 15, 14, 33, 4, 10, 1, 21, 22, 3, 25, 9, 29]
  

• C₅H₇O₅
  Fragment probability: 0.97
  Fragment mass: 160.1244
  Fragment main chain atoms: [8, 4, 1, 3, 6]
  Fragment all atoms: [8, 15, 14, 33, 4, 10, 1, 21, 22, 3, 25, 9, 29, 6, 27, 12, 31]
  

• C₈H₁₃O₇
  Fragment probability: 0.84
  Fragment mass: 190.15030000000004
  Fragment main chain atoms: [8, 4, 1, 3, 6, 7]
  Fragment all atoms: [8, 15, 14, 33, 4, 10, 1, 21, 22, 3, 25, 9, 29, 6, 27, 12, 31, 7, 28, 5, 26, 2, 23, 24, 11, 30, 13, 32]
  

• C₄H₄O₃
  Fragment probability: 0.62
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [8, 4]
  Fragment all atoms: [8, 15, 14, 33, 4, 1, 21, 22, 3, 25, 10]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 70.0896
  Fragment main chain atoms: [3, 6]
  Fragment all atoms: [3, 25, 1, 21, 22, 4, 9, 29, 6, 27, 12, 31]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [3, 6, 7]
  Fragment all atoms: [3, 25, 1, 21, 22, 4, 9, 29, 6, 27, 12, 31, 7, 28, 5, 26, 2, 23, 24, 11, 30, 13, 32]
  

• C₃H₄O₂
  Fragment probability: 0.67
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [3, 1, 4]
  Fragment all atoms: [3, 25, 9, 29, 1, 21, 22, 4, 10]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 27, 3, 25, 1, 21, 22, 9, 29, 12, 31, 7, 28, 5, 26, 2, 23, 24, 11, 30, 13, 32]
  

• C₄H₆O₃
  Fragment probability: 0.75
  Fragment mass: 144.125
  Fragment main chain atoms: [6, 3, 1, 4]
  Fragment all atoms: [6, 27, 12, 31, 3, 25, 9, 29, 1, 21, 22, 4, 10]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 174.15090000000004
  Fragment main chain atoms: [7, 6, 3, 1, 4]
  Fragment all atoms: [7, 28, 5, 26, 2, 23, 24, 11, 30, 13, 32, 6, 27, 12, 31, 3, 25, 9, 29, 1, 21, 22, 4, 10]
  

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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