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

Submission ID: PG8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [15, 19, 16]
  Fragment all atoms: [15, 64, 65, 23, 74, 19, 72, 24, 75, 16, 66, 67, 30]
  

• C₆H₁₂O₆
  Fragment probability: 1.00
  Fragment mass: 243.12800000000007
  Fragment main chain atoms: [15, 19, 16, 30, 33, 31, 18, 20, 17]
  Fragment all atoms: [15, 64, 65, 23, 74, 19, 72, 24, 75, 16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 32, 17, 68, 69, 29]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 213.10210000000004
  Fragment main chain atoms: [15, 19, 16, 30, 33, 31, 18]
  Fragment all atoms: [15, 64, 65, 23, 74, 19, 72, 24, 75, 16, 66, 67, 30, 33, 31, 18, 70, 71]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 269.1652000000001
  Fragment main chain atoms: [15, 19, 16, 30, 33, 31, 18, 20, 17, 29, 21]
  Fragment all atoms: [15, 64, 65, 23, 74, 19, 72, 24, 75, 16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 32, 17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 25]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 269.1652
  Fragment main chain atoms: [15, 19, 16, 30, 33, 31, 18, 20, 32, 22]
  Fragment all atoms: [15, 64, 65, 23, 74, 19, 72, 24, 75, 16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 17, 68, 69, 29, 32, 22, 14, 62, 63, 12, 58, 59, 26]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 212.09420000000003
  Fragment main chain atoms: [16, 30, 33, 31, 18, 20, 17]
  Fragment all atoms: [16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 32, 17, 68, 69, 29]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 182.0683
  Fragment main chain atoms: [16, 30, 33, 31, 18]
  Fragment all atoms: [16, 66, 67, 30, 33, 31, 18, 70, 71]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 238.13140000000004
  Fragment main chain atoms: [16, 30, 33, 31, 18, 20, 17, 29, 21]
  Fragment all atoms: [16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 32, 17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 25]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 238.13139999999999
  Fragment main chain atoms: [16, 30, 33, 31, 18, 20, 32, 22]
  Fragment all atoms: [16, 66, 67, 30, 33, 31, 18, 70, 71, 20, 73, 17, 68, 69, 29, 32, 22, 14, 62, 63, 12, 58, 59, 26]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [17, 20, 18]
  Fragment all atoms: [17, 68, 69, 29, 20, 73, 32, 18, 70, 71, 31]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [17, 29, 21]
  Fragment all atoms: [17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 25]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [17, 20, 32, 22]
  Fragment all atoms: [17, 68, 69, 29, 20, 73, 18, 70, 71, 31, 32, 22, 14, 62, 63, 12, 58, 59, 26]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [18, 20, 17, 29, 21]
  Fragment all atoms: [18, 70, 71, 31, 20, 73, 32, 17, 68, 69, 29, 21, 13, 60, 61, 11, 56, 57, 25]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [21, 29, 17, 20, 32, 22]
  Fragment all atoms: [21, 13, 60, 61, 11, 56, 57, 25, 29, 17, 68, 69, 20, 73, 18, 70, 71, 31, 32, 22, 14, 62, 63, 12, 58, 59, 26]
  

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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