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

Submission ID: LHG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [31, 35, 32]
  Fragment all atoms: [31, 112, 113, 39, 122, 35, 120, 40, 123, 32, 114, 115, 46]
  

• C₆H₁₂O₆
  Fragment probability: 1.00
  Fragment mass: 244.13590000000008
  Fragment main chain atoms: [31, 35, 32, 46, 49, 47, 34, 36, 33]
  Fragment all atoms: [31, 112, 113, 39, 122, 35, 120, 40, 123, 32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 48, 33, 116, 117, 45]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 214.11000000000004
  Fragment main chain atoms: [31, 35, 32, 46, 49, 47, 34]
  Fragment all atoms: [31, 112, 113, 39, 122, 35, 120, 40, 123, 32, 114, 115, 46, 49, 47, 34, 118, 119]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 270.1731000000001
  Fragment main chain atoms: [31, 35, 32, 46, 49, 47, 34, 36, 33, 45, 37]
  Fragment all atoms: [31, 112, 113, 39, 122, 35, 120, 40, 123, 32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 48, 33, 116, 117, 45, 37, 29, 108, 109, 27, 104, 105, 41]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 270.17310000000003
  Fragment main chain atoms: [31, 35, 32, 46, 49, 47, 34, 36, 48, 38]
  Fragment all atoms: [31, 112, 113, 39, 122, 35, 120, 40, 123, 32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 33, 116, 117, 45, 48, 38, 30, 110, 111, 28, 106, 107, 42]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 213.10210000000004
  Fragment main chain atoms: [32, 46, 49, 47, 34, 36, 33]
  Fragment all atoms: [32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 48, 33, 116, 117, 45]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 183.0762
  Fragment main chain atoms: [32, 46, 49, 47, 34]
  Fragment all atoms: [32, 114, 115, 46, 49, 47, 34, 118, 119]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 239.13930000000005
  Fragment main chain atoms: [32, 46, 49, 47, 34, 36, 33, 45, 37]
  Fragment all atoms: [32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 48, 33, 116, 117, 45, 37, 29, 108, 109, 27, 104, 105, 41]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 239.1393
  Fragment main chain atoms: [32, 46, 49, 47, 34, 36, 48, 38]
  Fragment all atoms: [32, 114, 115, 46, 49, 47, 34, 118, 119, 36, 121, 33, 116, 117, 45, 48, 38, 30, 110, 111, 28, 106, 107, 42]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [33, 36, 34]
  Fragment all atoms: [33, 116, 117, 45, 36, 121, 48, 34, 118, 119, 47]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [33, 45, 37]
  Fragment all atoms: [33, 116, 117, 45, 37, 29, 108, 109, 27, 104, 105, 41]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 36, 48, 38]
  Fragment all atoms: [33, 116, 117, 45, 36, 121, 34, 118, 119, 47, 48, 38, 30, 110, 111, 28, 106, 107, 42]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 36, 33, 45, 37]
  Fragment all atoms: [34, 118, 119, 47, 36, 121, 48, 33, 116, 117, 45, 37, 29, 108, 109, 27, 104, 105, 41]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [37, 45, 33, 36, 48, 38]
  Fragment all atoms: [37, 29, 108, 109, 27, 104, 105, 41, 45, 33, 116, 117, 36, 121, 34, 118, 119, 47, 48, 38, 30, 110, 111, 28, 106, 107, 42]
  

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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