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

Submission ID: MAU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₁₂H₁₇O₄
  Fragment probability: 1.00
  Fragment mass: 169.19720000000007
  Fragment main chain atoms: [58, 44, 40, 39, 43, 32, 52, 113, 119, 51, 112, 118]
  Fragment all atoms: [58, 44, 29, 105, 11, 41, 87, 88, 55, 120, 40, 39, 43, 6, 7, 74, 75, 76, 77, 78, 79, 32, 107, 22, 99, 14, 91, 52, 113, 119, 51, 112, 118]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [21, 31, 57]
  Fragment all atoms: [21, 98, 16, 93, 13, 90, 31, 106, 35, 108, 36, 109, 49, 116, 57]
  

• C₈H₁₁O₁
  Fragment probability: 0.41
  Fragment mass: 113.13409999999999
  Fragment main chain atoms: [27, 37, 56]
  Fragment all atoms: [27, 4, 20, 68, 69, 70, 97, 17, 94, 37, 110, 28, 104, 5, 38, 71, 72, 73, 111, 56]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 10]
  Fragment all atoms: [1, 59, 60, 61, 10, 86]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [3, 26]
  Fragment all atoms: [3, 65, 66, 67, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 27]
  Fragment all atoms: [4, 68, 69, 70, 27]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 97.13470000000001
  Fragment main chain atoms: [9, 56, 37, 27]
  Fragment all atoms: [9, 83, 84, 85, 56, 37, 110, 28, 104, 5, 38, 71, 72, 73, 111, 27]
  

• C₃H₅
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [10, 12]
  Fragment all atoms: [10, 86, 1, 59, 60, 61, 12, 89]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 52.0744
  Fragment main chain atoms: [12, 14]
  Fragment all atoms: [12, 89, 10, 86, 1, 59, 60, 61, 14, 91]
  

• C₆H₆O₁
  Fragment probability: 0.33
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [16, 21]
  Fragment all atoms: [16, 93, 13, 90, 15, 92, 21, 98, 31, 106, 35, 108, 57]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 51.0665
  Fragment main chain atoms: [17, 20]
  Fragment all atoms: [17, 94, 18, 95, 24, 101, 102, 20, 97]
  

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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