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: 568
File name: alatis_output_compound.sdf

Formula: C34H40N2O9
Compound mass: 620.6877999999978
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.49

List of identified carbohydrate fragments:

  • C14H14N2O6
    Fragment probability: 0.43
    Fragment mass: 226.18240000000003
    Fragment main chain atoms: [18, 44, 31, 29, 30, 32, 45, 19]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 33, 41, 35, 29, 76, 39, 84, 30, 77, 40, 85, 32, 79, 34, 42, 36, 45, 19, 68, 69, 22, 11, 12, 56, 57]

  • C9H10N1O4
    Fragment probability: 0.47
    Fragment mass: 126.1098
    Fragment main chain atoms: [18, 44, 31, 29]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 33, 41, 35, 29, 76, 30, 77, 32, 79, 40, 85, 39, 84]

  • C8H9N1O4
    Fragment probability: 0.50
    Fragment mass: 155.1278
    Fragment main chain atoms: [18, 44, 31, 29, 30]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 33, 41, 35, 29, 76, 39, 84, 30, 77, 40, 85]

  • C6H5N1O2
    Fragment probability: 0.35
    Fragment mass: 96.0839
    Fragment main chain atoms: [18, 44, 31]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 33, 41, 35]

  • C10H10N2O6
    Fragment probability: 0.50
    Fragment mass: 184.14580000000004
    Fragment main chain atoms: [18, 44, 31, 29, 30, 32]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 33, 41, 35, 29, 76, 39, 84, 30, 77, 40, 85, 32, 79, 34, 42, 36, 45]

  • C8H8N1O3
    Fragment probability: 0.41
    Fragment mass: 113.0912
    Fragment main chain atoms: [18, 44, 31, 33]
    Fragment all atoms: [18, 66, 67, 21, 9, 10, 54, 55, 44, 31, 78, 29, 76, 30, 77, 39, 84, 33, 41, 35]

  • C8H9N1O4
    Fragment probability: 0.50
    Fragment mass: 155.1278
    Fragment main chain atoms: [19, 45, 32, 30, 29]
    Fragment all atoms: [19, 68, 69, 22, 11, 12, 56, 57, 45, 32, 79, 34, 42, 36, 30, 77, 40, 85, 29, 76, 39, 84]

  • C9H10N1O4
    Fragment probability: 0.47
    Fragment mass: 126.1098
    Fragment main chain atoms: [19, 45, 32, 30]
    Fragment all atoms: [19, 68, 69, 22, 11, 12, 56, 57, 45, 32, 79, 34, 42, 36, 30, 77, 29, 76, 31, 78, 39, 84, 40, 85]

  • C10H10N2O6
    Fragment probability: 0.50
    Fragment mass: 184.14580000000004
    Fragment main chain atoms: [19, 45, 32, 30, 29, 31]
    Fragment all atoms: [19, 68, 69, 22, 11, 12, 56, 57, 45, 32, 79, 34, 42, 36, 30, 77, 40, 85, 29, 76, 39, 84, 31, 78, 33, 41, 35, 44]

  • C6H5N1O2
    Fragment probability: 0.35
    Fragment mass: 96.0839
    Fragment main chain atoms: [19, 45, 32]
    Fragment all atoms: [19, 68, 69, 22, 11, 12, 56, 57, 45, 32, 79, 34, 42, 36]

  • C8H8N1O3
    Fragment probability: 0.41
    Fragment mass: 113.0912
    Fragment main chain atoms: [19, 45, 32, 34]
    Fragment all atoms: [19, 68, 69, 22, 11, 12, 56, 57, 45, 32, 79, 30, 77, 29, 76, 40, 85, 34, 42, 36]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 84.0732
    Fragment main chain atoms: [29, 30]
    Fragment all atoms: [29, 76, 39, 84, 30, 77, 40, 85]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 84.0732
    Fragment main chain atoms: [29, 31]
    Fragment all atoms: [29, 76, 30, 77, 32, 79, 40, 85, 39, 84, 31, 78, 33, 41, 35, 44]

  • C4H5N1O4
    Fragment probability: 0.86
    Fragment mass: 113.0912
    Fragment main chain atoms: [29, 30, 32]
    Fragment all atoms: [29, 76, 39, 84, 30, 77, 40, 85, 32, 79, 34, 42, 36, 45]

  • C4H5N1O4
    Fragment probability: 0.86
    Fragment mass: 113.0912
    Fragment main chain atoms: [30, 29, 31]
    Fragment all atoms: [30, 77, 40, 85, 29, 76, 39, 84, 31, 78, 33, 41, 35, 44]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 84.0732
    Fragment main chain atoms: [30, 32]
    Fragment all atoms: [30, 77, 29, 76, 31, 78, 39, 84, 40, 85, 32, 79, 34, 42, 36, 45]

  • C6H6N2O6
    Fragment probability: 0.81
    Fragment mass: 142.10920000000002
    Fragment main chain atoms: [31, 29, 30, 32]
    Fragment all atoms: [31, 78, 33, 41, 35, 44, 29, 76, 39, 84, 30, 77, 40, 85, 32, 79, 34, 42, 36, 45]

  • C2H1N1O2
    Fragment probability: 0.74
    Fragment mass: 71.0546
    Fragment main chain atoms: [31, 33]
    Fragment all atoms: [31, 78, 44, 33, 41, 35]

  • C2H1N1O2
    Fragment probability: 0.74
    Fragment mass: 71.0546
    Fragment main chain atoms: [32, 34]
    Fragment all atoms: [32, 79, 45, 34, 42, 36]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
5681WBK
BEG1D4I
BEB1EBY
BEH1D4H
BED1EC0
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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).