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

Submission ID: PE8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [1, 3, 19, 5]
  Fragment all atoms: [1, 26, 27, 17, 58, 3, 30, 31, 19, 5, 34, 35, 7, 38, 39, 21]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [1, 3, 19, 5, 7, 21, 9]
  Fragment all atoms: [1, 26, 27, 17, 58, 3, 30, 31, 19, 5, 34, 35, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23]
  

• C₁₂H₂₅O₇
  Fragment probability: 0.77
  Fragment mass: 281.3217000000001
  Fragment main chain atoms: [1, 3, 19, 5, 7, 21, 9, 11, 23, 13, 15, 25, 16, 14, 24, 12, 10]
  Fragment all atoms: [1, 26, 27, 17, 58, 3, 30, 31, 19, 5, 34, 35, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24, 12, 48, 49, 10, 44, 45, 22]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [1, 3, 19, 5, 7, 21, 9, 11, 23, 13]
  Fragment all atoms: [1, 26, 27, 17, 58, 3, 30, 31, 19, 5, 34, 35, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [1, 3, 19, 5, 7, 21, 9, 11, 23, 13, 15, 25, 16, 14]
  Fragment all atoms: [1, 26, 27, 17, 58, 3, 30, 31, 19, 5, 34, 35, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 4, 20, 6]
  Fragment all atoms: [2, 28, 29, 18, 59, 4, 32, 33, 20, 6, 36, 37, 8, 40, 41, 22]
  

• C₁₂H₂₅O₇
  Fragment probability: 0.77
  Fragment mass: 281.3217000000001
  Fragment main chain atoms: [2, 4, 20, 6, 8, 22, 10, 12, 24, 14, 16, 25, 15, 13, 23, 11, 9]
  Fragment all atoms: [2, 28, 29, 18, 59, 4, 32, 33, 20, 6, 36, 37, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25, 15, 54, 55, 13, 50, 51, 23, 11, 46, 47, 9, 42, 43, 21]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 4, 20, 6, 8, 22, 10]
  Fragment all atoms: [2, 28, 29, 18, 59, 4, 32, 33, 20, 6, 36, 37, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24]
  

• C₁₀H₂₁O₆
  Fragment probability: 0.78
  Fragment mass: 237.26930000000007
  Fragment main chain atoms: [2, 4, 20, 6, 8, 22, 10, 12, 24, 14, 16, 25, 15, 13]
  Fragment all atoms: [2, 28, 29, 18, 59, 4, 32, 33, 20, 6, 36, 37, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25, 15, 54, 55, 13, 50, 51, 23]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [2, 4, 20, 6, 8, 22, 10, 12, 24, 14]
  Fragment all atoms: [2, 28, 29, 18, 59, 4, 32, 33, 20, 6, 36, 37, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25]
  

• C₁₂H₂₄O₇
  Fragment probability: 0.79
  Fragment mass: 280.31380000000007
  Fragment main chain atoms: [5, 7, 21, 9, 11, 23, 13, 15, 25, 16, 14, 24, 12, 10, 22, 8, 6]
  Fragment all atoms: [5, 34, 35, 19, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24, 12, 48, 49, 10, 44, 45, 22, 8, 40, 41, 6, 36, 37, 20]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 21, 9]
  Fragment all atoms: [5, 34, 35, 19, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [5, 7, 21, 9, 11, 23, 13, 15, 25, 16, 14, 24, 12, 10]
  Fragment all atoms: [5, 34, 35, 19, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24, 12, 48, 49, 10, 44, 45, 22]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 7, 21, 9, 11, 23, 13]
  Fragment all atoms: [5, 34, 35, 19, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [5, 7, 21, 9, 11, 23, 13, 15, 25, 16, 14]
  Fragment all atoms: [5, 34, 35, 19, 7, 38, 39, 21, 9, 42, 43, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24]
  

• C₁₀H₂₀O₆
  Fragment probability: 0.80
  Fragment mass: 236.26140000000007
  Fragment main chain atoms: [6, 8, 22, 10, 12, 24, 14, 16, 25, 15, 13, 23, 11, 9]
  Fragment all atoms: [6, 36, 37, 20, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25, 15, 54, 55, 13, 50, 51, 23, 11, 46, 47, 9, 42, 43, 21]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 22, 10]
  Fragment all atoms: [6, 36, 37, 20, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [6, 8, 22, 10, 12, 24, 14, 16, 25, 15, 13]
  Fragment all atoms: [6, 36, 37, 20, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25, 15, 54, 55, 13, 50, 51, 23]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 8, 22, 10, 12, 24, 14]
  Fragment all atoms: [6, 36, 37, 20, 8, 40, 41, 22, 10, 44, 45, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [9, 11, 23, 13, 15, 25, 16, 14, 24, 12, 10]
  Fragment all atoms: [9, 42, 43, 21, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24, 12, 48, 49, 10, 44, 45, 22]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [9, 11, 23, 13]
  Fragment all atoms: [9, 42, 43, 21, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [9, 11, 23, 13, 15, 25, 16, 14]
  Fragment all atoms: [9, 42, 43, 21, 11, 46, 47, 23, 13, 50, 51, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [10, 12, 24, 14, 16, 25, 15, 13]
  Fragment all atoms: [10, 44, 45, 22, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25, 15, 54, 55, 13, 50, 51, 23]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [10, 12, 24, 14]
  Fragment all atoms: [10, 44, 45, 22, 12, 48, 49, 24, 14, 52, 53, 16, 56, 57, 25]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [13, 15, 25, 16, 14]
  Fragment all atoms: [13, 50, 51, 23, 15, 54, 55, 25, 16, 56, 57, 14, 52, 53, 24]
  

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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