Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: J96
File name: alatis_output_compound.sdf

Formula: C59H99N7O24S1
Compound mass: 1322.5109000000064
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.70

List of identified carbohydrate fragments:

  • C5H8N1O3
    Fragment probability: 0.64
    Fragment mass: 131.1295
    Fragment main chain atoms: [18, 14, 52, 62, 17, 20]
    Fragment all atoms: [18, 122, 123, 78, 14, 114, 115, 52, 68, 62, 17, 120, 121, 20, 126, 127, 90]

  • C5H8O2
    Fragment probability: 0.60
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [18, 78, 21]
    Fragment all atoms: [18, 122, 123, 14, 114, 115, 52, 78, 21, 128, 129, 23, 132, 133, 80]

  • C7H12O3
    Fragment probability: 0.64
    Fragment mass: 132.1572
    Fragment main chain atoms: [18, 78, 21, 23, 80, 25]
    Fragment all atoms: [18, 122, 123, 14, 114, 115, 52, 78, 21, 128, 129, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82]

  • C9H16O4
    Fragment probability: 0.67
    Fragment mass: 176.2096
    Fragment main chain atoms: [18, 78, 21, 23, 80, 25, 27, 82, 29]
    Fragment all atoms: [18, 122, 123, 14, 114, 115, 52, 78, 21, 128, 129, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84]

  • C11H20O5
    Fragment probability: 0.68
    Fragment mass: 220.26200000000003
    Fragment main chain atoms: [18, 78, 21, 23, 80, 25, 27, 82, 29, 31, 84, 33]
    Fragment all atoms: [18, 122, 123, 14, 114, 115, 52, 78, 21, 128, 129, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [19, 79, 22]
    Fragment all atoms: [19, 124, 125, 16, 118, 119, 61, 79, 22, 130, 131, 24, 134, 135, 81]

  • C6H12N1O3
    Fragment probability: 0.69
    Fragment mass: 147.1718
    Fragment main chain atoms: [19, 79, 22, 24, 81, 26]
    Fragment all atoms: [19, 124, 125, 16, 118, 119, 61, 79, 22, 130, 131, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83]

  • C8H16N1O4
    Fragment probability: 0.71
    Fragment mass: 191.22420000000002
    Fragment main chain atoms: [19, 79, 22, 24, 81, 26, 28, 83, 30]
    Fragment all atoms: [19, 124, 125, 16, 118, 119, 61, 79, 22, 130, 131, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85]

  • C10H20N1O5
    Fragment probability: 0.71
    Fragment mass: 235.27660000000006
    Fragment main chain atoms: [19, 79, 22, 24, 81, 26, 28, 83, 30, 32, 85, 34]
    Fragment all atoms: [19, 124, 125, 16, 118, 119, 61, 79, 22, 130, 131, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87]

  • C7H12N1O4
    Fragment probability: 0.67
    Fragment mass: 175.1819
    Fragment main chain atoms: [20, 17, 62, 52, 14, 18, 78, 21]
    Fragment all atoms: [20, 126, 127, 90, 17, 120, 121, 62, 52, 68, 14, 114, 115, 18, 122, 123, 78, 21, 128, 129, 23, 132, 133, 80]

  • C9H16N1O5
    Fragment probability: 0.68
    Fragment mass: 219.23430000000005
    Fragment main chain atoms: [20, 17, 62, 52, 14, 18, 78, 21, 23, 80, 25, 27]
    Fragment all atoms: [20, 126, 127, 90, 17, 120, 121, 62, 52, 68, 14, 114, 115, 18, 122, 123, 78, 21, 128, 129, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [21, 23, 80, 25]
    Fragment all atoms: [21, 128, 129, 78, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [21, 23, 80, 25, 27, 82, 29]
    Fragment all atoms: [21, 128, 129, 78, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [21, 23, 80, 25, 27, 82, 29, 31, 84, 33]
    Fragment all atoms: [21, 128, 129, 78, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [21, 23, 80, 25, 27, 82, 29, 31, 84, 33, 35, 86, 37]
    Fragment all atoms: [21, 128, 129, 78, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [21, 23, 80, 25, 27, 82, 29, 31, 84, 33, 35, 86, 37, 39, 88, 41, 42]
    Fragment all atoms: [21, 128, 129, 78, 23, 132, 133, 80, 25, 136, 137, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [22, 24, 81, 26]
    Fragment all atoms: [22, 130, 131, 79, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [22, 24, 81, 26, 28, 83, 30]
    Fragment all atoms: [22, 130, 131, 79, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [22, 24, 81, 26, 28, 83, 30, 32, 85, 34]
    Fragment all atoms: [22, 130, 131, 79, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [22, 24, 81, 26, 28, 83, 30, 32, 85, 34, 36, 87, 38]
    Fragment all atoms: [22, 130, 131, 79, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [22, 24, 81, 26, 28, 83, 30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41]
    Fragment all atoms: [22, 130, 131, 79, 24, 134, 135, 81, 26, 138, 139, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [25, 27, 82, 29]
    Fragment all atoms: [25, 136, 137, 80, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [25, 27, 82, 29, 31, 84, 33]
    Fragment all atoms: [25, 136, 137, 80, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [25, 27, 82, 29, 31, 84, 33, 35, 86, 37]
    Fragment all atoms: [25, 136, 137, 80, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [25, 27, 82, 29, 31, 84, 33, 35, 86, 37, 39, 88, 41, 42, 89, 40, 38]
    Fragment all atoms: [25, 136, 137, 80, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [25, 27, 82, 29, 31, 84, 33, 35, 86, 37, 39, 88, 41]
    Fragment all atoms: [25, 136, 137, 80, 27, 140, 141, 82, 29, 144, 145, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 28, 83, 30]
    Fragment all atoms: [26, 138, 139, 81, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [26, 28, 83, 30, 32, 85, 34]
    Fragment all atoms: [26, 138, 139, 81, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [26, 28, 83, 30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41, 88, 39, 37]
    Fragment all atoms: [26, 138, 139, 81, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88, 39, 164, 165, 37, 160, 161, 86]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [26, 28, 83, 30, 32, 85, 34, 36, 87, 38]
    Fragment all atoms: [26, 138, 139, 81, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [26, 28, 83, 30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41]
    Fragment all atoms: [26, 138, 139, 81, 28, 142, 143, 83, 30, 146, 147, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [29, 31, 84, 33]
    Fragment all atoms: [29, 144, 145, 82, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [29, 31, 84, 33, 35, 86, 37, 39, 88, 41, 42, 89, 40, 38, 87, 36, 34]
    Fragment all atoms: [29, 144, 145, 82, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87, 36, 158, 159, 34, 154, 155, 85]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [29, 31, 84, 33, 35, 86, 37]
    Fragment all atoms: [29, 144, 145, 82, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [29, 31, 84, 33, 35, 86, 37, 39, 88, 41, 42, 89, 40, 38]
    Fragment all atoms: [29, 144, 145, 82, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [29, 31, 84, 33, 35, 86, 37, 39, 88, 41]
    Fragment all atoms: [29, 144, 145, 82, 31, 148, 149, 84, 33, 152, 153, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41, 88, 39, 37, 86, 35, 33]
    Fragment all atoms: [30, 146, 147, 83, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88, 39, 164, 165, 37, 160, 161, 86, 35, 156, 157, 33, 152, 153, 84]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [30, 32, 85, 34]
    Fragment all atoms: [30, 146, 147, 83, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41, 88, 39, 37]
    Fragment all atoms: [30, 146, 147, 83, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88, 39, 164, 165, 37, 160, 161, 86]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [30, 32, 85, 34, 36, 87, 38]
    Fragment all atoms: [30, 146, 147, 83, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [30, 32, 85, 34, 36, 87, 38, 40, 89, 42, 41]
    Fragment all atoms: [30, 146, 147, 83, 32, 150, 151, 85, 34, 154, 155, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [33, 35, 86, 37, 39, 88, 41, 42, 89, 40, 38, 87, 36, 34]
    Fragment all atoms: [33, 152, 153, 84, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87, 36, 158, 159, 34, 154, 155, 85]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [33, 35, 86, 37]
    Fragment all atoms: [33, 152, 153, 84, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [33, 35, 86, 37, 39, 88, 41, 42, 89, 40, 38]
    Fragment all atoms: [33, 152, 153, 84, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [33, 35, 86, 37, 39, 88, 41]
    Fragment all atoms: [33, 152, 153, 84, 35, 156, 157, 86, 37, 160, 161, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [34, 36, 87, 38, 40, 89, 42, 41, 88, 39, 37]
    Fragment all atoms: [34, 154, 155, 85, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88, 39, 164, 165, 37, 160, 161, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [34, 36, 87, 38]
    Fragment all atoms: [34, 154, 155, 85, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [34, 36, 87, 38, 40, 89, 42, 41]
    Fragment all atoms: [34, 154, 155, 85, 36, 158, 159, 87, 38, 162, 163, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [37, 39, 88, 41, 42, 89, 40, 38]
    Fragment all atoms: [37, 160, 161, 86, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89, 40, 166, 167, 38, 162, 163, 87]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [37, 39, 88, 41]
    Fragment all atoms: [37, 160, 161, 86, 39, 164, 165, 88, 41, 168, 169, 42, 170, 171, 89]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [38, 40, 89, 42, 41]
    Fragment all atoms: [38, 162, 163, 87, 40, 166, 167, 89, 42, 170, 171, 41, 168, 169, 88]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 146.121
    Fragment main chain atoms: [54, 13, 12, 47, 57]
    Fragment all atoms: [54, 70, 71, 188, 13, 112, 113, 12, 110, 111, 47, 177, 64, 57, 74, 75, 190]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 202.16430000000003
    Fragment main chain atoms: [56, 46, 63, 58, 64, 47, 57]
    Fragment all atoms: [56, 72, 73, 189, 46, 176, 8, 103, 104, 5, 98, 99, 63, 58, 76, 64, 47, 177, 12, 110, 111, 13, 112, 113, 57, 74, 75, 190]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
J964NGN
J314NGP
J374NGQ
J344NGS
J424NGT
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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

Disclaimer:

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  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).