Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
Home
Process a structure file
Publication files:

Submission ID: E7B
File name: alatis_output_compound.sdf

Formula: C41H68O14
Compound mass: 784.9674999999966
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.93
  • Compound probability: 0.58

List of identified carbohydrate fragments:

  • C8H8O3
    Fragment probability: 0.44
    Fragment mass: 113.0912
    Fragment main chain atoms: [35, 31, 45]
    Fragment all atoms: [35, 27, 40, 8, 39, 77, 78, 79, 51, 50, 123, 31, 113, 20, 104, 105, 34, 45, 120]

  • C8H8O5
    Fragment probability: 0.56
    Fragment mass: 157.10070000000002
    Fragment main chain atoms: [34, 20, 31, 35, 40]
    Fragment all atoms: [34, 53, 47, 20, 104, 105, 31, 113, 45, 120, 35, 27, 8, 39, 77, 78, 79, 40, 51, 50, 123]

  • C11H19O4
    Fragment probability: 0.61
    Fragment mass: 142.1521
    Fragment main chain atoms: [34, 53, 36, 38, 52, 10]
    Fragment all atoms: [34, 20, 104, 105, 31, 113, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 38, 118, 32, 114, 19, 102, 103, 46, 121, 52, 10, 83, 84, 85]

  • C11H16O4
    Fragment probability: 0.55
    Fragment mass: 124.13690000000001
    Fragment main chain atoms: [34, 53, 36, 38, 32]
    Fragment all atoms: [34, 20, 104, 105, 31, 113, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 38, 118, 52, 32, 114, 19, 102, 103, 30, 46, 121]

  • C7H11O2
    Fragment probability: 0.54
    Fragment mass: 97.0918
    Fragment main chain atoms: [34, 53, 36]
    Fragment all atoms: [34, 20, 104, 105, 31, 113, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61]

  • C10H16O4
    Fragment probability: 0.60
    Fragment mass: 111.11830000000002
    Fragment main chain atoms: [34, 53, 36, 38]
    Fragment all atoms: [34, 20, 104, 105, 31, 113, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 38, 118, 32, 114, 19, 102, 103, 46, 121, 52]

  • C4H4O3
    Fragment probability: 0.62
    Fragment mass: 157.10070000000002
    Fragment main chain atoms: [34, 20, 31, 35]
    Fragment all atoms: [34, 53, 47, 20, 104, 105, 31, 113, 45, 120, 35]

  • C7H9O5
    Fragment probability: 0.68
    Fragment mass: 159.11650000000003
    Fragment main chain atoms: [39, 27, 35, 40]
    Fragment all atoms: [39, 49, 48, 122, 27, 8, 77, 78, 79, 35, 31, 113, 20, 104, 105, 45, 120, 40, 51, 50, 123]

  • C6H5O2
    Fragment probability: 0.38
    Fragment mass: 84.07320000000001
    Fragment main chain atoms: [39, 27, 8]
    Fragment all atoms: [39, 49, 48, 122, 27, 35, 31, 40, 113, 8, 77, 78, 79]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 84.07320000000001
    Fragment main chain atoms: [39, 27]
    Fragment all atoms: [39, 49, 48, 122, 27]

  • C4H4O2
    Fragment probability: 0.50
    Fragment mass: 142.10920000000002
    Fragment main chain atoms: [39, 27, 35]
    Fragment all atoms: [39, 49, 48, 122, 27, 8, 77, 78, 79, 35]

  • C16H21O7
    Fragment probability: 0.55
    Fragment mass: 239.20100000000002
    Fragment main chain atoms: [40, 35, 31, 20, 34, 53, 36, 38, 32]
    Fragment all atoms: [40, 51, 50, 123, 35, 27, 8, 39, 77, 78, 79, 31, 113, 45, 120, 20, 104, 105, 34, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 38, 118, 52, 32, 114, 19, 102, 103, 30, 46, 121]

  • C12H16O5
    Fragment probability: 0.54
    Fragment mass: 212.1559
    Fragment main chain atoms: [40, 35, 31, 20, 34, 53, 36]
    Fragment all atoms: [40, 51, 50, 123, 35, 27, 8, 39, 77, 78, 79, 31, 113, 45, 120, 20, 104, 105, 34, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61]

  • C15H21O7
    Fragment probability: 0.58
    Fragment mass: 226.1824
    Fragment main chain atoms: [40, 35, 31, 20, 34, 53, 36, 38]
    Fragment all atoms: [40, 51, 50, 123, 35, 27, 8, 39, 77, 78, 79, 31, 113, 45, 120, 20, 104, 105, 34, 47, 53, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 38, 118, 32, 114, 19, 102, 103, 46, 121, 52]

  • C5H5O3
    Fragment probability: 0.55
    Fragment mass: 159.11650000000003
    Fragment main chain atoms: [40, 35, 27]
    Fragment all atoms: [40, 51, 50, 123, 35, 31, 113, 20, 104, 105, 45, 120, 27]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 99.06470000000002
    Fragment main chain atoms: [40, 35]
    Fragment all atoms: [40, 51, 50, 123, 35]

  • C8H13O3
    Fragment probability: 0.59
    Fragment mass: 128.1685
    Fragment main chain atoms: [1, 21, 36, 38, 32]
    Fragment all atoms: [1, 56, 57, 58, 21, 106, 2, 59, 60, 61, 36, 116, 53, 38, 118, 52, 32, 114, 19, 102, 103, 30, 46, 121]

  • C4H8O1
    Fragment probability: 0.62
    Fragment mass: 85.124
    Fragment main chain atoms: [1, 21, 36]
    Fragment all atoms: [1, 56, 57, 58, 21, 106, 2, 59, 60, 61, 36, 116, 53]

  • C7H13O3
    Fragment probability: 0.68
    Fragment mass: 115.1499
    Fragment main chain atoms: [1, 21, 36, 38]
    Fragment all atoms: [1, 56, 57, 58, 21, 106, 2, 59, 60, 61, 36, 116, 53, 38, 118, 32, 114, 19, 102, 103, 46, 121, 52]

  • C12H21O5
    Fragment probability: 0.65
    Fragment mass: 185.19660000000005
    Fragment main chain atoms: [7, 26, 30, 19, 32, 38, 36]
    Fragment all atoms: [7, 74, 75, 76, 26, 111, 29, 112, 13, 90, 91, 43, 119, 30, 44, 19, 102, 103, 32, 114, 46, 121, 38, 118, 52, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 53]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 84.0732
    Fragment main chain atoms: [8, 27]
    Fragment all atoms: [8, 77, 78, 79, 27]

  • C7H10O3
    Fragment probability: 0.57
    Fragment mass: 100.1155
    Fragment main chain atoms: [10, 52, 38, 32]
    Fragment all atoms: [10, 83, 84, 85, 52, 38, 118, 36, 116, 21, 106, 53, 32, 114, 19, 102, 103, 30, 46, 121]

  • C8H16O3
    Fragment probability: 0.69
    Fragment mass: 100.11550000000001
    Fragment main chain atoms: [10, 52, 38, 36]
    Fragment all atoms: [10, 83, 84, 85, 52, 38, 118, 32, 114, 19, 102, 103, 46, 121, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 53]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 86.089
    Fragment main chain atoms: [10, 52, 38]
    Fragment all atoms: [10, 83, 84, 85, 52, 38, 118, 32, 114, 19, 102, 103, 46, 121]

  • C4H5O2
    Fragment probability: 0.56
    Fragment mass: 69.0817
    Fragment main chain atoms: [32, 38]
    Fragment all atoms: [32, 114, 19, 102, 103, 30, 46, 121, 38, 118, 52]

  • C12H17O5
    Fragment probability: 0.56
    Fragment mass: 239.20100000000002
    Fragment main chain atoms: [32, 38, 36, 53, 34, 20, 31, 35]
    Fragment all atoms: [32, 114, 19, 102, 103, 30, 46, 121, 38, 118, 52, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 53, 34, 47, 20, 104, 105, 31, 113, 45, 120, 35]

  • C11H17O5
    Fragment probability: 0.61
    Fragment mass: 226.18240000000003
    Fragment main chain atoms: [38, 36, 53, 34, 20, 31, 35]
    Fragment all atoms: [38, 118, 32, 114, 19, 102, 103, 46, 121, 52, 36, 116, 21, 106, 1, 2, 56, 57, 58, 59, 60, 61, 53, 34, 47, 20, 104, 105, 31, 113, 45, 120, 35]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
E7B3E7B
BKM6ALZ
DGX3B0W
4RET
1IGJ
7PT5L1P
3TF3T1F
3TA3
Flag Counter

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).