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: BV4
File name: alatis_output_compound.sdf

Formula: C79H123N15O32
Compound mass: 1794.8983000000057
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.49

List of identified carbohydrate fragments:

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [72, 70, 64, 58, 125, 76, 105, 228, 248, 103, 226, 246, 97, 224, 244]
    Fragment all atoms: [72, 70, 64, 58, 222, 47, 213, 214, 95, 242, 125, 76, 230, 123, 105, 228, 248, 103, 226, 246, 97, 224, 244]

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [73, 71, 65, 59, 126, 77, 229, 106, 249, 104, 227, 247, 98, 225, 245]
    Fragment all atoms: [73, 71, 65, 59, 223, 48, 215, 216, 96, 243, 126, 77, 231, 124, 229, 106, 249, 104, 227, 247, 98, 225, 245]

  • C10H20O3
    Fragment probability: 0.65
    Fragment mass: 160.2102
    Fragment main chain atoms: [29, 115, 33, 37, 119, 39, 35, 117, 31]
    Fragment all atoms: [29, 183, 184, 5, 135, 136, 13, 151, 152, 115, 33, 191, 192, 37, 199, 200, 119, 39, 203, 204, 35, 195, 196, 117, 31, 187, 188, 7, 139, 140, 15, 155, 156]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [29, 115, 33]
    Fragment all atoms: [29, 183, 184, 5, 135, 136, 13, 151, 152, 115, 33, 191, 192, 37, 199, 200, 119]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [29, 115, 33, 37, 119, 39, 35]
    Fragment all atoms: [29, 183, 184, 5, 135, 136, 13, 151, 152, 115, 33, 191, 192, 37, 199, 200, 119, 39, 203, 204, 35, 195, 196, 117]

  • C10H20O3
    Fragment probability: 0.65
    Fragment mass: 160.2102
    Fragment main chain atoms: [30, 116, 34, 38, 120, 40, 36, 118, 32]
    Fragment all atoms: [30, 185, 186, 6, 137, 138, 14, 153, 154, 116, 34, 193, 194, 38, 201, 202, 120, 40, 205, 206, 36, 197, 198, 118, 32, 189, 190, 8, 141, 142, 16, 157, 158]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [30, 116, 34]
    Fragment all atoms: [30, 185, 186, 6, 137, 138, 14, 153, 154, 116, 34, 193, 194, 38, 201, 202, 120]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [30, 116, 34, 38, 120, 40, 36]
    Fragment all atoms: [30, 185, 186, 6, 137, 138, 14, 153, 154, 116, 34, 193, 194, 38, 201, 202, 120, 40, 205, 206, 36, 197, 198, 118]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [31, 117, 35, 39, 119, 37, 33]
    Fragment all atoms: [31, 187, 188, 7, 139, 140, 15, 155, 156, 117, 35, 195, 196, 39, 203, 204, 119, 37, 199, 200, 33, 191, 192, 115]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [31, 117, 35]
    Fragment all atoms: [31, 187, 188, 7, 139, 140, 15, 155, 156, 117, 35, 195, 196, 39, 203, 204, 119]

  • C7H11N2O3
    Fragment probability: 0.53
    Fragment mass: 160.1706
    Fragment main chain atoms: [31, 7, 15, 87, 78, 121, 49]
    Fragment all atoms: [31, 187, 188, 117, 7, 139, 140, 15, 155, 156, 87, 78, 109, 121, 49, 217, 218, 53, 221, 50, 219, 220, 80]

  • C7H11N2O4
    Fragment probability: 0.59
    Fragment mass: 190.19650000000004
    Fragment main chain atoms: [31, 7, 15, 87, 78, 121, 49, 53, 50]
    Fragment all atoms: [31, 187, 188, 117, 7, 139, 140, 15, 155, 156, 87, 78, 109, 121, 49, 217, 218, 53, 221, 80, 50, 219, 220, 122]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [32, 118, 36, 40, 120, 38, 34]
    Fragment all atoms: [32, 189, 190, 8, 141, 142, 16, 157, 158, 118, 36, 197, 198, 40, 205, 206, 120, 38, 201, 202, 34, 193, 194, 116]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [32, 118, 36]
    Fragment all atoms: [32, 189, 190, 8, 141, 142, 16, 157, 158, 118, 36, 197, 198, 40, 205, 206, 120]

  • C7H11N2O4
    Fragment probability: 0.59
    Fragment mass: 190.19650000000004
    Fragment main chain atoms: [32, 8, 16, 88, 79, 122, 50, 53, 49]
    Fragment all atoms: [32, 189, 190, 118, 8, 141, 142, 16, 157, 158, 88, 79, 110, 122, 50, 219, 220, 53, 221, 80, 49, 217, 218, 121]

  • C7H11N2O3
    Fragment probability: 0.53
    Fragment mass: 160.1706
    Fragment main chain atoms: [32, 8, 16, 88, 79, 122, 50]
    Fragment all atoms: [32, 189, 190, 118, 8, 141, 142, 16, 157, 158, 88, 79, 110, 122, 50, 219, 220, 53, 221, 49, 217, 218, 80]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [33, 37, 119, 39, 35]
    Fragment all atoms: [33, 191, 192, 115, 37, 199, 200, 119, 39, 203, 204, 35, 195, 196, 117]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [34, 38, 120, 40, 36]
    Fragment all atoms: [34, 193, 194, 116, 38, 201, 202, 120, 40, 205, 206, 36, 197, 198, 118]

  • C9H15N2O5
    Fragment probability: 0.62
    Fragment mass: 234.24890000000008
    Fragment main chain atoms: [39, 35, 117, 31, 7, 15, 87, 78, 121, 49, 53, 50]
    Fragment all atoms: [39, 203, 204, 119, 35, 195, 196, 117, 31, 187, 188, 7, 139, 140, 15, 155, 156, 87, 78, 109, 121, 49, 217, 218, 53, 221, 80, 50, 219, 220, 122]

  • C9H15N2O5
    Fragment probability: 0.62
    Fragment mass: 234.24890000000008
    Fragment main chain atoms: [40, 36, 118, 32, 8, 16, 88, 79, 122, 50, 53, 49]
    Fragment all atoms: [40, 205, 206, 120, 36, 197, 198, 118, 32, 189, 190, 8, 141, 142, 16, 157, 158, 88, 79, 110, 122, 50, 219, 220, 53, 221, 80, 49, 217, 218, 121]

  • C3H5N1O2
    Fragment probability: 0.64
    Fragment mass: 89.09289999999999
    Fragment main chain atoms: [49, 53, 50]
    Fragment all atoms: [49, 217, 218, 121, 53, 221, 80, 50, 219, 220, 122]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
BV41RF2
BV31RDP
BV11RCV
BV21RD9
15B1PZJ
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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).