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: I22
File name: alatis_output_compound.sdf

Formula: C7H15O10P1
Compound mass: 290.1612000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.78

List of identified carbohydrate fragments:

  • C7H13O7
    Fragment probability: 0.99
    Fragment mass: 209.1734000000001
    Fragment main chain atoms: [1, 3, 5, 7, 6, 4, 2]
    Fragment all atoms: [1, 19, 20, 8, 27, 3, 9, 5, 24, 11, 29, 7, 26, 13, 31, 6, 25, 12, 30, 4, 23, 10, 28, 2, 21, 22, 17]

  • C2H3O2
    Fragment probability: 0.97
    Fragment mass: 73.0704
    Fragment main chain atoms: [1, 3]
    Fragment all atoms: [1, 19, 20, 8, 27, 3, 9]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 102.08840000000001
    Fragment main chain atoms: [1, 3, 5]
    Fragment all atoms: [1, 19, 20, 8, 27, 3, 9, 5, 24, 11, 29]

  • C7H13O6
    Fragment probability: 0.89
    Fragment mass: 162.14020000000002
    Fragment main chain atoms: [1, 3, 5, 7, 6]
    Fragment all atoms: [1, 19, 20, 8, 27, 3, 9, 5, 24, 11, 29, 7, 26, 13, 31, 6, 25, 4, 23, 2, 21, 22, 10, 28, 12, 30]

  • C6H10O5
    Fragment probability: 0.83
    Fragment mass: 132.11430000000001
    Fragment main chain atoms: [1, 3, 5, 7]
    Fragment all atoms: [1, 19, 20, 8, 27, 3, 9, 5, 24, 11, 29, 7, 26, 6, 25, 4, 23, 12, 30, 13, 31]

  • C7H12O6
    Fragment probability: 0.86
    Fragment mass: 161.13230000000001
    Fragment main chain atoms: [2, 4, 6, 7, 5]
    Fragment all atoms: [2, 21, 22, 17, 4, 23, 10, 28, 6, 25, 12, 30, 7, 26, 13, 31, 5, 24, 3, 1, 19, 20, 9, 11, 29]

  • C4H8O4
    Fragment probability: 1.00
    Fragment mass: 133.12220000000002
    Fragment main chain atoms: [2, 4, 6, 7]
    Fragment all atoms: [2, 21, 22, 17, 4, 23, 10, 28, 6, 25, 12, 30, 7, 26, 13, 31]

  • C7H12O5
    Fragment probability: 0.79
    Fragment mass: 114.09910000000002
    Fragment main chain atoms: [5, 7, 6]
    Fragment all atoms: [5, 24, 3, 1, 19, 20, 9, 11, 29, 7, 26, 13, 31, 6, 25, 4, 23, 2, 21, 22, 10, 28, 12, 30]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 84.0732
    Fragment main chain atoms: [5, 7]
    Fragment all atoms: [5, 24, 3, 1, 19, 20, 9, 11, 29, 7, 26, 6, 25, 4, 23, 12, 30, 13, 31]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
I223TNO
3S1X
2I22
5LTZ
3TKF
5LU6
5HJE
KD03E12
3UND
6PG3AXM
2CXR
1QY4
1J3R
6FQZ
3Q7I
1KO8
2W8Z
3FWN
1DQR
2W90
2ZYA
3E7F
2IYO
1PGP
G6Q3OOJ
2O2C
1JXA
1X9I
3FF1
4HJH
2J6H
1U0F
6OTU
3UJH
LG61KW1
1Q6O
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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).