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: J37
File name: alatis_output_compound.sdf

Formula: Br1C57H95N6O22S1
Compound mass: 1328.3564000000058
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.68

List of identified carbohydrate fragments:

  • C5H8O2
    Fragment probability: 0.60
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [18, 75, 20]
    Fragment all atoms: [18, 118, 119, 15, 112, 113, 51, 75, 20, 122, 123, 22, 126, 127, 77]

  • C7H12O3
    Fragment probability: 0.64
    Fragment mass: 132.1572
    Fragment main chain atoms: [18, 75, 20, 22, 77, 24]
    Fragment all atoms: [18, 118, 119, 15, 112, 113, 51, 75, 20, 122, 123, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79]

  • C9H16O4
    Fragment probability: 0.67
    Fragment mass: 176.2096
    Fragment main chain atoms: [18, 75, 20, 22, 77, 24, 26, 79, 28]
    Fragment all atoms: [18, 118, 119, 15, 112, 113, 51, 75, 20, 122, 123, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81]

  • C11H20O5
    Fragment probability: 0.68
    Fragment mass: 220.26200000000003
    Fragment main chain atoms: [18, 75, 20, 22, 77, 24, 26, 79, 28, 30, 81, 32]
    Fragment all atoms: [18, 118, 119, 15, 112, 113, 51, 75, 20, 122, 123, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83]

  • C4H8N1O2
    Fragment probability: 0.67
    Fragment mass: 103.11939999999998
    Fragment main chain atoms: [19, 76, 21]
    Fragment all atoms: [19, 120, 121, 16, 114, 115, 59, 76, 21, 124, 125, 23, 128, 129, 78]

  • C6H12N1O3
    Fragment probability: 0.69
    Fragment mass: 147.1718
    Fragment main chain atoms: [19, 76, 21, 23, 78, 25]
    Fragment all atoms: [19, 120, 121, 16, 114, 115, 59, 76, 21, 124, 125, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80]

  • C8H16N1O4
    Fragment probability: 0.71
    Fragment mass: 191.22420000000002
    Fragment main chain atoms: [19, 76, 21, 23, 78, 25, 27, 80, 29]
    Fragment all atoms: [19, 120, 121, 16, 114, 115, 59, 76, 21, 124, 125, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82]

  • C10H20N1O5
    Fragment probability: 0.71
    Fragment mass: 235.27660000000006
    Fragment main chain atoms: [19, 76, 21, 23, 78, 25, 27, 80, 29, 31, 82, 33]
    Fragment all atoms: [19, 120, 121, 16, 114, 115, 59, 76, 21, 124, 125, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [20, 22, 77, 24]
    Fragment all atoms: [20, 122, 123, 75, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [20, 22, 77, 24, 26, 79, 28]
    Fragment all atoms: [20, 122, 123, 75, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [20, 22, 77, 24, 26, 79, 28, 30, 81, 32]
    Fragment all atoms: [20, 122, 123, 75, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [20, 22, 77, 24, 26, 79, 28, 30, 81, 32, 34, 83, 36]
    Fragment all atoms: [20, 122, 123, 75, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [20, 22, 77, 24, 26, 79, 28, 30, 81, 32, 34, 83, 36, 38, 85, 40, 41]
    Fragment all atoms: [20, 122, 123, 75, 22, 126, 127, 77, 24, 130, 131, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [21, 23, 78, 25]
    Fragment all atoms: [21, 124, 125, 76, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [21, 23, 78, 25, 27, 80, 29]
    Fragment all atoms: [21, 124, 125, 76, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [21, 23, 78, 25, 27, 80, 29, 31, 82, 33]
    Fragment all atoms: [21, 124, 125, 76, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [21, 23, 78, 25, 27, 80, 29, 31, 82, 33, 35, 84, 37]
    Fragment all atoms: [21, 124, 125, 76, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [21, 23, 78, 25, 27, 80, 29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40]
    Fragment all atoms: [21, 124, 125, 76, 23, 128, 129, 78, 25, 132, 133, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 26, 79, 28]
    Fragment all atoms: [24, 130, 131, 77, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [24, 26, 79, 28, 30, 81, 32]
    Fragment all atoms: [24, 130, 131, 77, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [24, 26, 79, 28, 30, 81, 32, 34, 83, 36]
    Fragment all atoms: [24, 130, 131, 77, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [24, 26, 79, 28, 30, 81, 32, 34, 83, 36, 38, 85, 40, 41, 86, 39, 37]
    Fragment all atoms: [24, 130, 131, 77, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [24, 26, 79, 28, 30, 81, 32, 34, 83, 36, 38, 85, 40]
    Fragment all atoms: [24, 130, 131, 77, 26, 134, 135, 79, 28, 138, 139, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [25, 27, 80, 29]
    Fragment all atoms: [25, 132, 133, 78, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [25, 27, 80, 29, 31, 82, 33]
    Fragment all atoms: [25, 132, 133, 78, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [25, 27, 80, 29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40, 85, 38, 36]
    Fragment all atoms: [25, 132, 133, 78, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85, 38, 158, 159, 36, 154, 155, 83]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [25, 27, 80, 29, 31, 82, 33, 35, 84, 37]
    Fragment all atoms: [25, 132, 133, 78, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [25, 27, 80, 29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40]
    Fragment all atoms: [25, 132, 133, 78, 27, 136, 137, 80, 29, 140, 141, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [28, 30, 81, 32]
    Fragment all atoms: [28, 138, 139, 79, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [28, 30, 81, 32, 34, 83, 36, 38, 85, 40, 41, 86, 39, 37, 84, 35, 33]
    Fragment all atoms: [28, 138, 139, 79, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84, 35, 152, 153, 33, 148, 149, 82]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [28, 30, 81, 32, 34, 83, 36]
    Fragment all atoms: [28, 138, 139, 79, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [28, 30, 81, 32, 34, 83, 36, 38, 85, 40, 41, 86, 39, 37]
    Fragment all atoms: [28, 138, 139, 79, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [28, 30, 81, 32, 34, 83, 36, 38, 85, 40]
    Fragment all atoms: [28, 138, 139, 79, 30, 142, 143, 81, 32, 146, 147, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40, 85, 38, 36, 83, 34, 32]
    Fragment all atoms: [29, 140, 141, 80, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85, 38, 158, 159, 36, 154, 155, 83, 34, 150, 151, 32, 146, 147, 81]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [29, 31, 82, 33]
    Fragment all atoms: [29, 140, 141, 80, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40, 85, 38, 36]
    Fragment all atoms: [29, 140, 141, 80, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85, 38, 158, 159, 36, 154, 155, 83]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [29, 31, 82, 33, 35, 84, 37]
    Fragment all atoms: [29, 140, 141, 80, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [29, 31, 82, 33, 35, 84, 37, 39, 86, 41, 40]
    Fragment all atoms: [29, 140, 141, 80, 31, 144, 145, 82, 33, 148, 149, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [32, 34, 83, 36, 38, 85, 40, 41, 86, 39, 37, 84, 35, 33]
    Fragment all atoms: [32, 146, 147, 81, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84, 35, 152, 153, 33, 148, 149, 82]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [32, 34, 83, 36]
    Fragment all atoms: [32, 146, 147, 81, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [32, 34, 83, 36, 38, 85, 40, 41, 86, 39, 37]
    Fragment all atoms: [32, 146, 147, 81, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [32, 34, 83, 36, 38, 85, 40]
    Fragment all atoms: [32, 146, 147, 81, 34, 150, 151, 83, 36, 154, 155, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [33, 35, 84, 37, 39, 86, 41, 40, 85, 38, 36]
    Fragment all atoms: [33, 148, 149, 82, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85, 38, 158, 159, 36, 154, 155, 83]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [33, 35, 84, 37]
    Fragment all atoms: [33, 148, 149, 82, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [33, 35, 84, 37, 39, 86, 41, 40]
    Fragment all atoms: [33, 148, 149, 82, 35, 152, 153, 84, 37, 156, 157, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [36, 38, 85, 40, 41, 86, 39, 37]
    Fragment all atoms: [36, 154, 155, 83, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86, 39, 160, 161, 37, 156, 157, 84]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [36, 38, 85, 40]
    Fragment all atoms: [36, 154, 155, 83, 38, 158, 159, 85, 40, 162, 163, 41, 164, 165, 86]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [37, 39, 86, 41, 40]
    Fragment all atoms: [37, 156, 157, 84, 39, 160, 161, 86, 41, 164, 165, 40, 162, 163, 85]

  • C5H7N1O4
    Fragment probability: 0.68
    Fragment mass: 146.121
    Fragment main chain atoms: [52, 14, 13, 47, 55]
    Fragment all atoms: [52, 67, 68, 180, 14, 110, 111, 13, 108, 109, 47, 171, 61, 55, 71, 72, 182]

  • C9H12N2O5
    Fragment probability: 0.55
    Fragment mass: 202.16430000000003
    Fragment main chain atoms: [54, 46, 60, 56, 61, 47, 55]
    Fragment all atoms: [54, 69, 70, 181, 46, 170, 6, 98, 99, 4, 94, 95, 60, 56, 73, 61, 47, 171, 13, 108, 109, 14, 110, 111, 55, 71, 72, 182]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
J374NGQ
J314NGP
J964NGN
J424NGT
J344NGS
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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:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • 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).