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: PXN
File name: alatis_output_compound.sdf

Formula: C17H36O8
Compound mass: 368.4615000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.80
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [5, 22, 9, 17, 10, 23, 6]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17, 12, 11, 52, 53, 25, 50, 51, 24, 10, 48, 49, 23, 6, 40, 41]

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [5, 22, 9, 17, 11, 24, 7]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17, 12, 10, 52, 53, 25, 48, 49, 23, 11, 50, 51, 24, 7, 42, 43]

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [5, 22, 9, 17, 12, 25, 8]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17, 10, 11, 48, 49, 23, 50, 51, 24, 12, 52, 53, 25, 8, 44, 45]

  • C6H10O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [5, 22, 9]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17, 12, 10, 11, 52, 53, 48, 49, 50, 51]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 160.16730000000004
    Fragment main chain atoms: [5, 22, 9, 17, 10]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17, 12, 11, 52, 53, 25, 50, 51, 24, 10, 48, 49, 23]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [5, 13, 1]
    Fragment all atoms: [5, 38, 39, 22, 13, 54, 18, 58, 1, 26, 27, 28]

  • C3H4O1
    Fragment probability: 0.50
    Fragment mass: 144.1679
    Fragment main chain atoms: [5, 22, 9, 17]
    Fragment all atoms: [5, 38, 39, 22, 9, 46, 47, 17]

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [6, 23, 10, 17, 11, 24, 7]
    Fragment all atoms: [6, 40, 41, 23, 10, 48, 49, 17, 12, 9, 52, 53, 25, 46, 47, 22, 11, 50, 51, 24, 7, 42, 43]

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [6, 23, 10, 17, 12, 25, 8]
    Fragment all atoms: [6, 40, 41, 23, 10, 48, 49, 17, 9, 11, 46, 47, 22, 50, 51, 24, 12, 52, 53, 25, 8, 44, 45]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 160.16730000000004
    Fragment main chain atoms: [6, 23, 10, 17, 9]
    Fragment all atoms: [6, 40, 41, 23, 10, 48, 49, 17, 12, 11, 52, 53, 25, 50, 51, 24, 9, 46, 47, 22]

  • C6H10O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [6, 23, 10]
    Fragment all atoms: [6, 40, 41, 23, 10, 48, 49, 17, 12, 9, 11, 52, 53, 46, 47, 50, 51]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [6, 14, 2]
    Fragment all atoms: [6, 40, 41, 23, 14, 55, 19, 59, 2, 29, 30, 31]

  • C3H4O1
    Fragment probability: 0.50
    Fragment mass: 144.1679
    Fragment main chain atoms: [6, 23, 10, 17]
    Fragment all atoms: [6, 40, 41, 23, 10, 48, 49, 17]

  • C7H12O4
    Fragment probability: 0.71
    Fragment mass: 204.21970000000007
    Fragment main chain atoms: [7, 24, 11, 17, 12, 25, 8]
    Fragment all atoms: [7, 42, 43, 24, 11, 50, 51, 17, 9, 10, 46, 47, 22, 48, 49, 23, 12, 52, 53, 25, 8, 44, 45]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 160.16730000000004
    Fragment main chain atoms: [7, 24, 11, 17, 9]
    Fragment all atoms: [7, 42, 43, 24, 11, 50, 51, 17, 12, 10, 52, 53, 25, 48, 49, 23, 9, 46, 47, 22]

  • C6H10O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [7, 24, 11]
    Fragment all atoms: [7, 42, 43, 24, 11, 50, 51, 17, 12, 9, 10, 52, 53, 46, 47, 48, 49]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [7, 15, 3]
    Fragment all atoms: [7, 42, 43, 24, 15, 56, 20, 60, 3, 32, 33, 34]

  • C3H4O1
    Fragment probability: 0.50
    Fragment mass: 144.1679
    Fragment main chain atoms: [7, 24, 11, 17]
    Fragment all atoms: [7, 42, 43, 24, 11, 50, 51, 17]

  • C6H10O4
    Fragment probability: 0.75
    Fragment mass: 160.16730000000004
    Fragment main chain atoms: [8, 25, 12, 17, 9]
    Fragment all atoms: [8, 44, 45, 25, 12, 52, 53, 17, 10, 11, 48, 49, 23, 50, 51, 24, 9, 46, 47, 22]

  • C6H10O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [8, 25, 12]
    Fragment all atoms: [8, 44, 45, 25, 12, 52, 53, 17, 9, 10, 11, 46, 47, 48, 49, 50, 51]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [8, 16, 4]
    Fragment all atoms: [8, 44, 45, 25, 16, 57, 21, 61, 4, 35, 36, 37]

  • C3H4O1
    Fragment probability: 0.50
    Fragment mass: 144.1679
    Fragment main chain atoms: [8, 25, 12, 17]
    Fragment all atoms: [8, 44, 45, 25, 12, 52, 53, 17]

  • C5H8O4
    Fragment probability: 0.80
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [9, 17, 10]
    Fragment all atoms: [9, 46, 47, 22, 17, 12, 11, 52, 53, 25, 50, 51, 24, 10, 48, 49, 23]

  • C8H15O2
    Fragment probability: 0.59
    Fragment mass: 101.12340000000002
    Fragment main chain atoms: [9, 22, 5, 13, 1]
    Fragment all atoms: [9, 46, 47, 17, 12, 10, 11, 52, 53, 48, 49, 50, 51, 22, 5, 38, 39, 13, 54, 18, 58, 1, 26, 27, 28]

  • C8H15O5
    Fragment probability: 0.78
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [9, 17, 10, 23, 6, 14, 2]
    Fragment all atoms: [9, 46, 47, 22, 17, 12, 11, 52, 53, 25, 50, 51, 24, 10, 48, 49, 23, 6, 40, 41, 14, 55, 19, 59, 2, 29, 30, 31]

  • C8H15O5
    Fragment probability: 0.78
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [9, 17, 11, 24, 7, 15, 3]
    Fragment all atoms: [9, 46, 47, 22, 17, 12, 10, 52, 53, 25, 48, 49, 23, 11, 50, 51, 24, 7, 42, 43, 15, 56, 20, 60, 3, 32, 33, 34]

  • C8H15O5
    Fragment probability: 0.78
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [9, 17, 12, 25, 8, 16, 4]
    Fragment all atoms: [9, 46, 47, 22, 17, 10, 11, 48, 49, 23, 50, 51, 24, 12, 52, 53, 25, 8, 44, 45, 16, 57, 21, 61, 4, 35, 36, 37]

  • C8H15O5
    Fragment probability: 0.78
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [10, 17, 9, 22, 5, 13, 1]
    Fragment all atoms: [10, 48, 49, 23, 17, 12, 11, 52, 53, 25, 50, 51, 24, 9, 46, 47, 22, 5, 38, 39, 13, 54, 18, 58, 1, 26, 27, 28]

  • C8H15O2
    Fragment probability: 0.59
    Fragment mass: 101.12340000000002
    Fragment main chain atoms: [10, 23, 6, 14, 2]
    Fragment all atoms: [10, 48, 49, 17, 12, 9, 11, 52, 53, 46, 47, 50, 51, 23, 6, 40, 41, 14, 55, 19, 59, 2, 29, 30, 31]

  • C8H15O2
    Fragment probability: 0.59
    Fragment mass: 101.12340000000002
    Fragment main chain atoms: [11, 24, 7, 15, 3]
    Fragment all atoms: [11, 50, 51, 17, 12, 9, 10, 52, 53, 46, 47, 48, 49, 24, 7, 42, 43, 15, 56, 20, 60, 3, 32, 33, 34]

  • C8H15O2
    Fragment probability: 0.59
    Fragment mass: 101.12340000000002
    Fragment main chain atoms: [12, 25, 8, 16, 4]
    Fragment all atoms: [12, 52, 53, 17, 9, 10, 11, 46, 47, 48, 49, 50, 51, 25, 8, 44, 45, 16, 57, 21, 61, 4, 35, 36, 37]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
P033LPT
3LPU
PXN6QMM
4MWI
3MMP
4ZU5
3O7U
4ZU7
3RN6
3R0D
2XVL
9JB5O38
4TD4O9E
4O9G
1AX4HX2
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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).