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: 0O9
File name: alatis_output_compound.sdf

Formula: C32H65O10P1
Compound mass: 640.8236999999964
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.58

List of identified carbohydrate fragments:

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000002
    Fragment main chain atoms: [29, 22, 28, 30, 31, 32]
    Fragment all atoms: [29, 101, 40, 22, 90, 91, 28, 100, 33, 105, 30, 102, 34, 106, 31, 103, 35, 107, 32, 104, 42]

  • C4H8O1
    Fragment probability: 0.62
    Fragment mass: 87.09689999999999
    Fragment main chain atoms: [21, 39, 24]
    Fragment all atoms: [21, 88, 89, 20, 86, 87, 19, 84, 85, 39, 24, 94, 95]

  • C6H11O3
    Fragment probability: 0.71
    Fragment mass: 117.12279999999998
    Fragment main chain atoms: [21, 39, 24, 27, 25]
    Fragment all atoms: [21, 88, 89, 20, 86, 87, 19, 84, 85, 39, 24, 94, 95, 27, 99, 38, 25, 96, 97, 41]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.15719999999996
    Fragment main chain atoms: [21, 39, 24, 27, 38, 4]
    Fragment all atoms: [21, 88, 89, 20, 86, 87, 19, 84, 85, 39, 24, 94, 95, 27, 99, 25, 96, 97, 41, 38, 4, 53, 54, 55]

  • C4H9O1
    Fragment probability: 0.56
    Fragment mass: 73.1133
    Fragment main chain atoms: [23, 26, 2]
    Fragment all atoms: [23, 92, 93, 40, 26, 98, 3, 50, 51, 52, 2, 47, 48, 49]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [24, 27, 25]
    Fragment all atoms: [24, 94, 95, 39, 27, 99, 38, 25, 96, 97, 41]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 27, 38, 4]
    Fragment all atoms: [24, 94, 95, 39, 27, 99, 25, 96, 97, 41, 38, 4, 53, 54, 55]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
0O94E6A
0OA4E8A
PII3QI9
1GZQ
HZ76E7Z
6E7P
6ES5IRZ
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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).