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: CEZ
File name: alatis_output_compound.sdf

Formula: C12H22O12
Compound mass: 358.2950000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [9, 6, 5, 4, 23, 12, 35, 20, 45, 32, 17, 42, 31, 16, 41]
    Fragment all atoms: [9, 6, 5, 4, 30, 2, 27, 28, 14, 39, 23, 12, 37, 24, 35, 20, 45, 32, 17, 42, 31, 16, 41]

  • C6H11O7
    Fragment probability: 0.95
    Fragment mass: 195.14690000000007
    Fragment main chain atoms: [1, 3, 10, 7, 8, 11]
    Fragment all atoms: [1, 25, 26, 13, 38, 3, 29, 15, 40, 10, 36, 24, 7, 33, 18, 43, 8, 34, 19, 44, 11, 21, 22, 46]

  • C6H10O5
    Fragment probability: 0.83
    Fragment mass: 133.12220000000002
    Fragment main chain atoms: [1, 3, 10, 7]
    Fragment all atoms: [1, 25, 26, 13, 38, 3, 29, 15, 40, 10, 36, 24, 7, 33, 8, 34, 11, 19, 44, 18, 43]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 104.10420000000002
    Fragment main chain atoms: [1, 3, 10]
    Fragment all atoms: [1, 25, 26, 13, 38, 3, 29, 15, 40, 10, 36, 24]

  • C3H5O4
    Fragment probability: 0.91
    Fragment mass: 117.07990000000001
    Fragment main chain atoms: [11, 8, 7]
    Fragment all atoms: [11, 21, 22, 46, 8, 34, 19, 44, 7, 33, 18, 43]

  • C2H3O3
    Fragment probability: 0.88
    Fragment mass: 88.06190000000001
    Fragment main chain atoms: [11, 8]
    Fragment all atoms: [11, 21, 22, 46, 8, 34, 19, 44]

  • C6H10O6
    Fragment probability: 0.98
    Fragment mass: 148.11370000000002
    Fragment main chain atoms: [11, 8, 7, 10]
    Fragment all atoms: [11, 21, 22, 46, 8, 34, 19, 44, 7, 33, 18, 43, 10, 36, 3, 29, 1, 25, 26, 15, 40, 24]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 86.08900000000001
    Fragment main chain atoms: [7, 10]
    Fragment all atoms: [7, 33, 8, 34, 11, 19, 44, 18, 43, 10, 36, 3, 29, 1, 25, 26, 15, 40, 24]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
CEZ4ZLF
ISL4HA1
CGC4ZLI
TEU4H8V
4H8U
OTU3UEQ
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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).