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: ISL
File name: alatis_output_compound.sdf

Formula: C12H22O11
Compound mass: 342.2956000000001
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: [11, 10, 9, 6, 23, 12, 36, 21, 45, 35, 20, 44, 34, 19, 43]
    Fragment all atoms: [11, 10, 9, 6, 31, 2, 26, 27, 14, 39, 23, 12, 37, 22, 36, 21, 45, 35, 20, 44, 34, 19, 43]

  • C6H11O6
    Fragment probability: 0.99
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [1, 4, 7, 8, 5, 3]
    Fragment all atoms: [1, 24, 25, 13, 38, 4, 15, 7, 32, 17, 41, 8, 33, 18, 42, 5, 30, 16, 40, 3, 28, 29, 22]

  • C2H3O2
    Fragment probability: 0.97
    Fragment mass: 73.0704
    Fragment main chain atoms: [1, 4]
    Fragment all atoms: [1, 24, 25, 13, 38, 4, 15]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 102.08840000000001
    Fragment main chain atoms: [1, 4, 7]
    Fragment all atoms: [1, 24, 25, 13, 38, 4, 15, 7, 32, 17, 41]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 132.11430000000001
    Fragment main chain atoms: [1, 4, 7, 8]
    Fragment all atoms: [1, 24, 25, 13, 38, 4, 15, 7, 32, 17, 41, 8, 33, 18, 42]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 73.0704
    Fragment main chain atoms: [3, 5]
    Fragment all atoms: [3, 28, 29, 22, 5, 30, 16, 40]

  • C6H10O5
    Fragment probability: 0.83
    Fragment mass: 131.1064
    Fragment main chain atoms: [3, 5, 8, 7]
    Fragment all atoms: [3, 28, 29, 22, 5, 30, 16, 40, 8, 33, 18, 42, 7, 32, 4, 1, 24, 25, 15, 17, 41]

  • C5H8O4
    Fragment probability: 0.80
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [3, 5, 8]
    Fragment all atoms: [3, 28, 29, 22, 5, 30, 16, 40, 8, 33, 7, 32, 4, 17, 41, 18, 42]

  • C4H6O3
    Fragment probability: 0.75
    Fragment mass: 84.0732
    Fragment main chain atoms: [7, 8]
    Fragment all atoms: [7, 32, 4, 1, 24, 25, 15, 17, 41, 8, 33, 18, 42]


Most similar ligands:

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