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: KTS
File name: alatis_output_compound.sdf

Formula: C27H48O21
Compound mass: 708.6554999999975
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:

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [16, 21, 13, 11, 43, 26, 38, 72, 94, 69, 35, 91]
    Fragment all atoms: [16, 21, 77, 46, 13, 11, 67, 7, 62, 63, 31, 87, 43, 26, 82, 48, 38, 72, 94, 69, 35, 91]

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [15, 14, 12, 10, 42, 25, 71, 37, 93, 70, 36, 92, 34, 68, 90]
    Fragment all atoms: [15, 14, 12, 10, 66, 6, 60, 61, 30, 86, 42, 25, 81, 47, 71, 37, 93, 70, 36, 92, 34, 68, 90]

  • C6H9O5
    Fragment probability: 1.00
    Fragment mass: 147.10580000000002
    Fragment main chain atoms: [17, 22, 19, 44, 24]
    Fragment all atoms: [17, 73, 39, 95, 22, 78, 48, 19, 75, 8, 64, 4, 56, 57, 32, 88, 44, 24, 80, 41]

  • C6H9O5
    Fragment probability: 1.00
    Fragment mass: 147.10580000000002
    Fragment main chain atoms: [18, 23, 20, 45, 27]
    Fragment all atoms: [18, 74, 40, 96, 23, 79, 47, 20, 76, 9, 65, 5, 58, 59, 33, 89, 45, 27, 83, 46]

  • C3H7O1
    Fragment probability: 0.58
    Fragment mass: 59.0868
    Fragment main chain atoms: [3, 2, 1]
    Fragment all atoms: [3, 54, 55, 41, 2, 52, 53, 1, 49, 50, 51]

  • C2H5O2
    Fragment probability: 0.97
    Fragment mass: 73.07039999999999
    Fragment main chain atoms: [4, 8]
    Fragment all atoms: [4, 56, 57, 28, 84, 8, 64, 32, 88]

  • C2H5O2
    Fragment probability: 0.97
    Fragment mass: 73.07039999999999
    Fragment main chain atoms: [5, 9]
    Fragment all atoms: [5, 58, 59, 29, 85, 9, 65, 33, 89]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
BTU3UEQ
3UER
KTS5LSH
TUR3UER
W9T3W9T
6B94
6NWM
6B8K
47N4BQ3
4AK7
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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).