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: CDN
File name: alatis_output_compound.sdf

Formula: C58H120O17P2
Compound mass: 1151.5060000000085
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.47

List of identified carbohydrate fragments:

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 90.0777
    Fragment main chain atoms: [46, 52, 47]
    Fragment all atoms: [46, 172, 173, 70, 52, 184, 59, 191, 47, 174, 175, 71]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 213.10210000000004
    Fragment main chain atoms: [46, 70, 76, 72, 50, 53, 48]
    Fragment all atoms: [46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 74, 48, 176, 177, 68]

  • C6H11O6
    Fragment probability: 0.99
    Fragment mass: 243.12800000000007
    Fragment main chain atoms: [46, 52, 47, 71, 77, 73, 51, 54, 49]
    Fragment all atoms: [46, 172, 173, 70, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 183.0762
    Fragment main chain atoms: [46, 70, 76, 72, 50]
    Fragment all atoms: [46, 172, 173, 70, 76, 72, 50, 180, 181]

  • C4H8O4
    Fragment probability: 1.00
    Fragment mass: 213.10210000000004
    Fragment main chain atoms: [46, 52, 47, 71, 77, 73, 51]
    Fragment all atoms: [46, 172, 173, 70, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183]

  • C7H13O5
    Fragment probability: 0.82
    Fragment mass: 240.14720000000005
    Fragment main chain atoms: [46, 70, 76, 72, 50, 53, 48, 68, 55]
    Fragment all atoms: [46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 74, 48, 176, 177, 68, 55, 187, 42, 164, 165, 38, 156, 157, 60, 192]

  • C9H17O7
    Fragment probability: 0.86
    Fragment mass: 270.1731000000001
    Fragment main chain atoms: [46, 52, 47, 71, 77, 73, 51, 54, 49, 69, 56]
    Fragment all atoms: [46, 172, 173, 70, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69, 56, 188, 43, 166, 167, 39, 158, 159, 61, 193]

  • C7H13O5
    Fragment probability: 0.82
    Fragment mass: 240.1472
    Fragment main chain atoms: [46, 70, 76, 72, 50, 53, 74, 57]
    Fragment all atoms: [46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 48, 176, 177, 68, 74, 57, 189, 44, 168, 169, 40, 160, 161, 62, 194]

  • C9H17O7
    Fragment probability: 0.86
    Fragment mass: 270.17310000000003
    Fragment main chain atoms: [46, 52, 47, 71, 77, 73, 51, 54, 75, 58]
    Fragment all atoms: [46, 172, 173, 70, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 49, 178, 179, 69, 75, 58, 190, 45, 170, 171, 41, 162, 163, 63, 195]

  • C6H11O6
    Fragment probability: 0.99
    Fragment mass: 243.12800000000007
    Fragment main chain atoms: [47, 52, 46, 70, 76, 72, 50, 53, 48]
    Fragment all atoms: [47, 174, 175, 71, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 74, 48, 176, 177, 68]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 213.10210000000004
    Fragment main chain atoms: [47, 71, 77, 73, 51, 54, 49]
    Fragment all atoms: [47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69]

  • C4H8O4
    Fragment probability: 1.00
    Fragment mass: 213.10210000000004
    Fragment main chain atoms: [47, 52, 46, 70, 76, 72, 50]
    Fragment all atoms: [47, 174, 175, 71, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 183.0762
    Fragment main chain atoms: [47, 71, 77, 73, 51]
    Fragment all atoms: [47, 174, 175, 71, 77, 73, 51, 182, 183]

  • C9H17O7
    Fragment probability: 0.86
    Fragment mass: 270.1731000000001
    Fragment main chain atoms: [47, 52, 46, 70, 76, 72, 50, 53, 48, 68, 55]
    Fragment all atoms: [47, 174, 175, 71, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 74, 48, 176, 177, 68, 55, 187, 42, 164, 165, 38, 156, 157, 60, 192]

  • C7H13O5
    Fragment probability: 0.82
    Fragment mass: 240.14720000000005
    Fragment main chain atoms: [47, 71, 77, 73, 51, 54, 49, 69, 56]
    Fragment all atoms: [47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69, 56, 188, 43, 166, 167, 39, 158, 159, 61, 193]

  • C9H17O7
    Fragment probability: 0.86
    Fragment mass: 270.17310000000003
    Fragment main chain atoms: [47, 52, 46, 70, 76, 72, 50, 53, 74, 57]
    Fragment all atoms: [47, 174, 175, 71, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 48, 176, 177, 68, 74, 57, 189, 44, 168, 169, 40, 160, 161, 62, 194]

  • C7H13O5
    Fragment probability: 0.82
    Fragment mass: 240.1472
    Fragment main chain atoms: [47, 71, 77, 73, 51, 54, 75, 58]
    Fragment all atoms: [47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 49, 178, 179, 69, 75, 58, 190, 45, 170, 171, 41, 162, 163, 63, 195]

  • C9H16O9
    Fragment probability: 0.99
    Fragment mass: 396.1783
    Fragment main chain atoms: [48, 53, 50, 72, 76, 70, 46, 52, 47, 71, 77, 73, 51, 54, 49]
    Fragment all atoms: [48, 176, 177, 68, 53, 185, 74, 50, 180, 181, 72, 76, 70, 46, 172, 173, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [48, 53, 50]
    Fragment all atoms: [48, 176, 177, 68, 53, 185, 74, 50, 180, 181, 72]

  • C7H13O7
    Fragment probability: 0.99
    Fragment mass: 366.1524
    Fragment main chain atoms: [48, 53, 50, 72, 76, 70, 46, 52, 47, 71, 77, 73, 51]
    Fragment all atoms: [48, 176, 177, 68, 53, 185, 74, 50, 180, 181, 72, 76, 70, 46, 172, 173, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 86.089
    Fragment main chain atoms: [48, 68, 55]
    Fragment all atoms: [48, 176, 177, 68, 55, 187, 42, 164, 165, 38, 156, 157, 60, 192]

  • C12H22O10
    Fragment probability: 0.88
    Fragment mass: 423.22339999999997
    Fragment main chain atoms: [48, 53, 50, 72, 76, 70, 46, 52, 47, 71, 77, 73, 51, 54, 49, 69, 56]
    Fragment all atoms: [48, 176, 177, 68, 53, 185, 74, 50, 180, 181, 72, 76, 70, 46, 172, 173, 52, 184, 59, 191, 47, 174, 175, 71, 77, 73, 51, 182, 183, 54, 186, 75, 49, 178, 179, 69, 56, 188, 43, 166, 167, 39, 158, 159, 61, 193]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [48, 53, 74, 57]
    Fragment all atoms: [48, 176, 177, 68, 53, 185, 50, 180, 181, 72, 74, 57, 189, 44, 168, 169, 40, 160, 161, 62, 194]

  • C7H13O7
    Fragment probability: 0.99
    Fragment mass: 366.1524
    Fragment main chain atoms: [49, 54, 51, 73, 77, 71, 47, 52, 46, 70, 76, 72, 50]
    Fragment all atoms: [49, 178, 179, 69, 54, 186, 75, 51, 182, 183, 73, 77, 71, 47, 174, 175, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [49, 54, 51]
    Fragment all atoms: [49, 178, 179, 69, 54, 186, 75, 51, 182, 183, 73]

  • C12H22O10
    Fragment probability: 0.88
    Fragment mass: 423.22339999999997
    Fragment main chain atoms: [49, 54, 51, 73, 77, 71, 47, 52, 46, 70, 76, 72, 50, 53, 48, 68, 55]
    Fragment all atoms: [49, 178, 179, 69, 54, 186, 75, 51, 182, 183, 73, 77, 71, 47, 174, 175, 52, 184, 59, 191, 46, 172, 173, 70, 76, 72, 50, 180, 181, 53, 185, 74, 48, 176, 177, 68, 55, 187, 42, 164, 165, 38, 156, 157, 60, 192]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 86.089
    Fragment main chain atoms: [49, 69, 56]
    Fragment all atoms: [49, 178, 179, 69, 56, 188, 43, 166, 167, 39, 158, 159, 61, 193]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [49, 54, 75, 58]
    Fragment all atoms: [49, 178, 179, 69, 54, 186, 51, 182, 183, 73, 75, 58, 190, 45, 170, 171, 41, 162, 163, 63, 195]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [50, 53, 48, 68, 55]
    Fragment all atoms: [50, 180, 181, 72, 53, 185, 74, 48, 176, 177, 68, 55, 187, 42, 164, 165, 38, 156, 157, 60, 192]

  • C6H11O4
    Fragment probability: 0.79
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [51, 54, 49, 69, 56]
    Fragment all atoms: [51, 182, 183, 73, 54, 186, 75, 49, 178, 179, 69, 56, 188, 43, 166, 167, 39, 158, 159, 61, 193]

  • C9H17O5
    Fragment probability: 0.75
    Fragment mass: 143.16000000000003
    Fragment main chain atoms: [55, 68, 48, 53, 74, 57]
    Fragment all atoms: [55, 187, 42, 164, 165, 38, 156, 157, 60, 192, 68, 48, 176, 177, 53, 185, 50, 180, 181, 72, 74, 57, 189, 44, 168, 169, 40, 160, 161, 62, 194]

  • C9H17O5
    Fragment probability: 0.75
    Fragment mass: 143.16000000000003
    Fragment main chain atoms: [56, 69, 49, 54, 75, 58]
    Fragment all atoms: [56, 188, 43, 166, 167, 39, 158, 159, 61, 193, 69, 49, 178, 179, 54, 186, 51, 182, 183, 73, 75, 58, 190, 45, 170, 171, 41, 162, 163, 63, 195]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
CDN1NEN
2ACZ
1NEK
HZ76E7Z
6E7P
2DP2AT9
L3P1X0K
3ABW
3VVK
1UCQ
3A7K
1DZE
5B0W
1X0S
1IW9
1IXF
1IW6
1X0I
2ZZL
5ETZ
3WQJ
1QM8
2ZFE
DPG2BRD
1BM1
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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).