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: P4C
File name: alatis_output_compound.sdf

Formula: C14H28O8
Compound mass: 324.36620000000016
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C4H7O3
    Fragment probability: 0.81
    Fragment mass: 103.09629999999999
    Fragment main chain atoms: [1, 3, 17, 5]
    Fragment all atoms: [1, 23, 15, 3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19]

  • C12H23O7
    Fragment probability: 0.77
    Fragment mass: 279.30590000000007
    Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10, 20, 8, 6]
    Fragment all atoms: [1, 23, 15, 3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20, 8, 36, 37, 6, 32, 33, 18]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 147.1487
    Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9]
    Fragment all atoms: [1, 23, 15, 3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21]

  • C10H19O6
    Fragment probability: 0.78
    Fragment mass: 235.25350000000006
    Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10]
    Fragment all atoms: [1, 23, 15, 3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20]

  • C8H15O5
    Fragment probability: 0.78
    Fragment mass: 191.20110000000003
    Fragment main chain atoms: [1, 3, 17, 5, 7, 19, 9, 11, 21, 13]
    Fragment all atoms: [1, 23, 15, 3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9, 19, 7, 5]
    Fragment all atoms: [2, 24, 25, 16, 50, 4, 28, 29, 18, 6, 32, 33, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21, 11, 42, 43, 9, 38, 39, 19, 7, 34, 35, 5, 30, 31, 17]

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [2, 4, 18, 6]
    Fragment all atoms: [2, 24, 25, 16, 50, 4, 28, 29, 18, 6, 32, 33, 8, 36, 37, 20]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9]
    Fragment all atoms: [2, 24, 25, 16, 50, 4, 28, 29, 18, 6, 32, 33, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21, 11, 42, 43, 9, 38, 39, 19]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10]
    Fragment all atoms: [2, 24, 25, 16, 50, 4, 28, 29, 18, 6, 32, 33, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [2, 4, 18, 6, 8, 20, 10, 12, 22, 14, 13]
    Fragment all atoms: [2, 24, 25, 16, 50, 4, 28, 29, 18, 6, 32, 33, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 103.09629999999999
    Fragment main chain atoms: [3, 17, 5]
    Fragment all atoms: [3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19]

  • C5H10O3
    Fragment probability: 0.80
    Fragment mass: 147.1487
    Fragment main chain atoms: [3, 17, 5, 7, 19, 9]
    Fragment all atoms: [3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21]

  • C9H18O5
    Fragment probability: 0.78
    Fragment mass: 235.25350000000006
    Fragment main chain atoms: [3, 17, 5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10]
    Fragment all atoms: [3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20]

  • C7H14O4
    Fragment probability: 0.79
    Fragment mass: 191.20110000000003
    Fragment main chain atoms: [3, 17, 5, 7, 19, 9, 11, 21, 13]
    Fragment all atoms: [3, 26, 27, 17, 5, 30, 31, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10, 20, 8, 6]
    Fragment all atoms: [5, 30, 31, 17, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20, 8, 36, 37, 6, 32, 33, 18]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [5, 7, 19, 9]
    Fragment all atoms: [5, 30, 31, 17, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13, 14, 22, 12, 10]
    Fragment all atoms: [5, 30, 31, 17, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [5, 7, 19, 9, 11, 21, 13]
    Fragment all atoms: [5, 30, 31, 17, 7, 34, 35, 19, 9, 38, 39, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [6, 8, 20, 10, 12, 22, 14, 13, 21, 11, 9]
    Fragment all atoms: [6, 32, 33, 18, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21, 11, 42, 43, 9, 38, 39, 19]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [6, 8, 20, 10]
    Fragment all atoms: [6, 32, 33, 18, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [6, 8, 20, 10, 12, 22, 14, 13]
    Fragment all atoms: [6, 32, 33, 18, 8, 36, 37, 20, 10, 40, 41, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [9, 11, 21, 13, 14, 22, 12, 10]
    Fragment all atoms: [9, 38, 39, 19, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22, 12, 44, 45, 10, 40, 41, 20]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [9, 11, 21, 13]
    Fragment all atoms: [9, 38, 39, 19, 11, 42, 43, 21, 13, 46, 47, 14, 48, 49, 22]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [10, 12, 22, 14, 13]
    Fragment all atoms: [10, 40, 41, 20, 12, 44, 45, 22, 14, 48, 49, 13, 46, 47, 21]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
P4C3TOY
2B2N
2J3F
2J3U
4IP8
2WQL
2Y6N
2J3G
3L9V
2F08
8CHO
2J1G
4D3D
3RDB
3CZ9
4IP9
2BR4
4UC1
5NIW
5AP0
4K3S
3DUV
3RCL
3EZL
4B80
OP24BN4
TEG5DCU
VKC4CCW
1KA6DR8
3ZLV
5AP5
3ZLU
5BQI
4I9B
5FYI
5BQH
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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).