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

Submission ID: N8E
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [8, 10, 21, 12, 14, 23, 16, 18, 24, 17, 15, 22, 13, 11]
  Fragment all atoms: [8, 40, 41, 19, 62, 10, 44, 45, 21, 12, 48, 49, 14, 52, 53, 23, 16, 56, 57, 18, 60, 61, 24, 17, 58, 59, 15, 54, 55, 22, 13, 50, 51, 11, 46, 47, 20]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [8, 10, 21, 12]
  Fragment all atoms: [8, 40, 41, 19, 62, 10, 44, 45, 21, 12, 48, 49, 14, 52, 53, 23]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [8, 10, 21, 12, 14, 23, 16, 18, 24, 17, 15]
  Fragment all atoms: [8, 40, 41, 19, 62, 10, 44, 45, 21, 12, 48, 49, 14, 52, 53, 23, 16, 56, 57, 18, 60, 61, 24, 17, 58, 59, 15, 54, 55, 22]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [8, 10, 21, 12, 14, 23, 16]
  Fragment all atoms: [8, 40, 41, 19, 62, 10, 44, 45, 21, 12, 48, 49, 14, 52, 53, 23, 16, 56, 57, 18, 60, 61, 24]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [9, 20, 11]
  Fragment all atoms: [9, 42, 43, 7, 38, 39, 6, 36, 37, 20, 11, 46, 47, 13, 50, 51, 22]
  

• C₁₁H₂₂O₅
  Fragment probability: 0.73
  Fragment mass: 220.26200000000003
  Fragment main chain atoms: [9, 20, 11, 13, 22, 15, 17, 24, 18, 16, 23, 14, 12]
  Fragment all atoms: [9, 42, 43, 7, 38, 39, 6, 36, 37, 20, 11, 46, 47, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24, 18, 60, 61, 16, 56, 57, 23, 14, 52, 53, 12, 48, 49, 21]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.1572
  Fragment main chain atoms: [9, 20, 11, 13, 22, 15]
  Fragment all atoms: [9, 42, 43, 7, 38, 39, 6, 36, 37, 20, 11, 46, 47, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24]
  

• C₉H₁₈O₄
  Fragment probability: 0.72
  Fragment mass: 176.2096
  Fragment main chain atoms: [9, 20, 11, 13, 22, 15, 17, 24, 18, 16]
  Fragment all atoms: [9, 42, 43, 7, 38, 39, 6, 36, 37, 20, 11, 46, 47, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24, 18, 60, 61, 16, 56, 57, 23]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [11, 13, 22, 15, 17, 24, 18, 16, 23, 14, 12]
  Fragment all atoms: [11, 46, 47, 20, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24, 18, 60, 61, 16, 56, 57, 23, 14, 52, 53, 12, 48, 49, 21]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [11, 13, 22, 15]
  Fragment all atoms: [11, 46, 47, 20, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [11, 13, 22, 15, 17, 24, 18, 16]
  Fragment all atoms: [11, 46, 47, 20, 13, 50, 51, 22, 15, 54, 55, 17, 58, 59, 24, 18, 60, 61, 16, 56, 57, 23]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [12, 14, 23, 16, 18, 24, 17, 15]
  Fragment all atoms: [12, 48, 49, 21, 14, 52, 53, 23, 16, 56, 57, 18, 60, 61, 24, 17, 58, 59, 15, 54, 55, 22]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [12, 14, 23, 16]
  Fragment all atoms: [12, 48, 49, 21, 14, 52, 53, 23, 16, 56, 57, 18, 60, 61, 24]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [15, 17, 24, 18, 16]
  Fragment all atoms: [15, 54, 55, 22, 17, 58, 59, 24, 18, 60, 61, 16, 56, 57, 23]
  

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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