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

Submission ID: MJC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.89

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [60, 59, 58, 57, 69, 61, 168, 65, 173, 64, 167, 172, 63, 166, 171]
  Fragment all atoms: [60, 59, 58, 57, 165, 45, 162, 163, 62, 170, 69, 61, 169, 70, 168, 65, 173, 64, 167, 172, 63, 166, 171]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 46]
  Fragment all atoms: [1, 72, 73, 74, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 46]
  Fragment all atoms: [2, 75, 76, 77, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 47]
  Fragment all atoms: [3, 78, 79, 80, 47]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 48]
  Fragment all atoms: [4, 81, 82, 83, 48]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 49]
  Fragment all atoms: [5, 84, 85, 86, 49]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 50]
  Fragment all atoms: [6, 87, 88, 89, 50]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 51]
  Fragment all atoms: [7, 90, 91, 92, 51]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 52]
  Fragment all atoms: [8, 93, 94, 95, 52]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 53]
  Fragment all atoms: [9, 96, 97, 98, 53]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [10, 54]
  Fragment all atoms: [10, 99, 100, 101, 54]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 55]
  Fragment all atoms: [11, 102, 103, 104, 55]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [23, 46]
  Fragment all atoms: [23, 128, 13, 108, 109, 24, 129, 130, 46]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [25, 47]
  Fragment all atoms: [25, 131, 14, 110, 111, 26, 132, 133, 47]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [27, 48]
  Fragment all atoms: [27, 134, 15, 112, 113, 28, 135, 136, 48]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [29, 49]
  Fragment all atoms: [29, 137, 16, 114, 115, 30, 138, 139, 49]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [31, 50]
  Fragment all atoms: [31, 140, 17, 116, 117, 32, 141, 142, 50]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [33, 51]
  Fragment all atoms: [33, 143, 18, 118, 119, 34, 144, 145, 51]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [35, 52]
  Fragment all atoms: [35, 146, 19, 120, 121, 36, 147, 148, 52]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [37, 53]
  Fragment all atoms: [37, 149, 20, 122, 123, 38, 150, 151, 53]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [39, 54]
  Fragment all atoms: [39, 152, 21, 124, 125, 40, 153, 154, 54]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [41, 55]
  Fragment all atoms: [41, 155, 22, 126, 127, 42, 156, 157, 55]
  

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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