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: 2Q5
File name: alatis_output_compound.sdf

Formula: C12H26O5
Compound mass: 250.3308000000002
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.83
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C10H21O4
    Fragment probability: 0.67
    Fragment mass: 235.29639999999998
    Fragment main chain atoms: [5, 10, 16, 7, 12, 17, 8, 11, 15, 6]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37, 11, 40, 3, 24, 25, 26, 15, 6, 32, 33]

  • C4H9O2
    Fragment probability: 0.69
    Fragment mass: 118.13069999999999
    Fragment main chain atoms: [5, 10, 16, 7]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35]

  • C7H15O3
    Fragment probability: 0.68
    Fragment mass: 176.2096
    Fragment main chain atoms: [5, 10, 16, 7, 12, 17, 8]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37]

  • C12H26O5
    Fragment probability: 0.67
    Fragment mass: 250.33079999999998
    Fragment main chain atoms: [5, 10, 16, 7, 12, 17, 8, 11, 15, 6, 9, 1]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37, 11, 40, 3, 24, 25, 26, 15, 6, 32, 33, 9, 38, 14, 43, 1, 18, 19, 20]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [5, 10, 2]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 16, 2, 21, 22, 23]

  • C9H19O4
    Fragment probability: 0.69
    Fragment mass: 191.244
    Fragment main chain atoms: [5, 10, 16, 7, 12, 17, 8, 11, 3]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37, 11, 40, 15, 3, 24, 25, 26]

  • C6H13O3
    Fragment probability: 0.71
    Fragment mass: 133.16509999999997
    Fragment main chain atoms: [5, 10, 16, 7, 12, 4]
    Fragment all atoms: [5, 30, 31, 13, 42, 10, 39, 2, 21, 22, 23, 16, 7, 34, 35, 12, 41, 17, 4, 27, 28, 29]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 176.20960000000005
    Fragment main chain atoms: [6, 15, 11, 8, 17, 12, 7]
    Fragment all atoms: [6, 32, 33, 15, 11, 40, 3, 24, 25, 26, 8, 36, 37, 17, 12, 41, 4, 27, 28, 29, 7, 34, 35, 16]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 118.1307
    Fragment main chain atoms: [6, 15, 11, 8]
    Fragment all atoms: [6, 32, 33, 15, 11, 40, 3, 24, 25, 26, 8, 36, 37, 17]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [6, 9, 1]
    Fragment all atoms: [6, 32, 33, 15, 9, 38, 14, 43, 1, 18, 19, 20]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [7, 12, 17, 8]
    Fragment all atoms: [7, 34, 35, 16, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37]

  • C9H19O4
    Fragment probability: 0.69
    Fragment mass: 191.24400000000006
    Fragment main chain atoms: [7, 12, 17, 8, 11, 15, 6, 9, 1]
    Fragment all atoms: [7, 34, 35, 16, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37, 11, 40, 3, 24, 25, 26, 15, 6, 32, 33, 9, 38, 14, 43, 1, 18, 19, 20]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [7, 12, 17, 8, 11, 3]
    Fragment all atoms: [7, 34, 35, 16, 12, 41, 4, 27, 28, 29, 17, 8, 36, 37, 11, 40, 15, 3, 24, 25, 26]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [7, 12, 4]
    Fragment all atoms: [7, 34, 35, 16, 12, 41, 17, 4, 27, 28, 29]

  • C6H13O3
    Fragment probability: 0.71
    Fragment mass: 133.1651
    Fragment main chain atoms: [8, 11, 15, 6, 9, 1]
    Fragment all atoms: [8, 36, 37, 17, 11, 40, 3, 24, 25, 26, 15, 6, 32, 33, 9, 38, 14, 43, 1, 18, 19, 20]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [8, 11, 3]
    Fragment all atoms: [8, 36, 37, 17, 11, 40, 15, 3, 24, 25, 26]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
POG3T6A
4V12
6AE9
6BPN
6BPM
5AHW
1WOZ
2J34P8P
4P8M
4P8T
4P8C
2Q55V3W
4LUH
4LUF
3P94WJT
ZPG2H2I
3Q6I
3V1U
4FW8
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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).