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: OXN
File name: alatis_output_compound.sdf

Formula: C34H62O11
Compound mass: 646.8469999999966
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.84

List of identified carbohydrate fragments:

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [10, 11, 36, 12]
    Fragment all atoms: [10, 65, 66, 35, 107, 11, 67, 68, 36, 12, 69, 70, 13, 71, 72, 37]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [10, 11, 36, 12, 13, 37, 14]
    Fragment all atoms: [10, 65, 66, 35, 107, 11, 67, 68, 36, 12, 69, 70, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [10, 11, 36, 12, 13, 37, 14, 15, 38, 16]
    Fragment all atoms: [10, 65, 66, 35, 107, 11, 67, 68, 36, 12, 69, 70, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [10, 11, 36, 12, 13, 37, 14, 15, 38, 16, 17, 39, 18]
    Fragment all atoms: [10, 65, 66, 35, 107, 11, 67, 68, 36, 12, 69, 70, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [10, 11, 36, 12, 13, 37, 14, 15, 38, 16, 17, 39, 18, 19, 40, 20, 21]
    Fragment all atoms: [10, 65, 66, 35, 107, 11, 67, 68, 36, 12, 69, 70, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [12, 13, 37, 14]
    Fragment all atoms: [12, 69, 70, 36, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [12, 13, 37, 14, 15, 38, 16]
    Fragment all atoms: [12, 69, 70, 36, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [12, 13, 37, 14, 15, 38, 16, 17, 39, 18]
    Fragment all atoms: [12, 69, 70, 36, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [12, 13, 37, 14, 15, 38, 16, 17, 39, 18, 19, 40, 20]
    Fragment all atoms: [12, 69, 70, 36, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [12, 13, 37, 14, 15, 38, 16, 17, 39, 18, 19, 40, 20, 21, 41, 22, 23]
    Fragment all atoms: [12, 69, 70, 36, 13, 71, 72, 37, 14, 73, 74, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [14, 15, 38, 16]
    Fragment all atoms: [14, 73, 74, 37, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [14, 15, 38, 16, 17, 39, 18]
    Fragment all atoms: [14, 73, 74, 37, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [14, 15, 38, 16, 17, 39, 18, 19, 40, 20]
    Fragment all atoms: [14, 73, 74, 37, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [14, 15, 38, 16, 17, 39, 18, 19, 40, 20, 21, 41, 22]
    Fragment all atoms: [14, 73, 74, 37, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [14, 15, 38, 16, 17, 39, 18, 19, 40, 20, 21, 41, 22, 23, 42, 24, 25]
    Fragment all atoms: [14, 73, 74, 37, 15, 75, 76, 38, 16, 77, 78, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [16, 17, 39, 18]
    Fragment all atoms: [16, 77, 78, 38, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [16, 17, 39, 18, 19, 40, 20]
    Fragment all atoms: [16, 77, 78, 38, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [16, 17, 39, 18, 19, 40, 20, 21, 41, 22]
    Fragment all atoms: [16, 77, 78, 38, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [16, 17, 39, 18, 19, 40, 20, 21, 41, 22, 23, 42, 24]
    Fragment all atoms: [16, 77, 78, 38, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [16, 17, 39, 18, 19, 40, 20, 21, 41, 22, 23, 42, 24, 25, 43, 26, 27]
    Fragment all atoms: [16, 77, 78, 38, 17, 79, 80, 39, 18, 81, 82, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [18, 19, 40, 20]
    Fragment all atoms: [18, 81, 82, 39, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [18, 19, 40, 20, 21, 41, 22]
    Fragment all atoms: [18, 81, 82, 39, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [18, 19, 40, 20, 21, 41, 22, 23, 42, 24]
    Fragment all atoms: [18, 81, 82, 39, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [18, 19, 40, 20, 21, 41, 22, 23, 42, 24, 25, 43, 26]
    Fragment all atoms: [18, 81, 82, 39, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [18, 19, 40, 20, 21, 41, 22, 23, 42, 24, 25, 43, 26, 27, 44, 28, 29]
    Fragment all atoms: [18, 81, 82, 39, 19, 83, 84, 40, 20, 85, 86, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44, 28, 101, 102, 29, 103, 104, 45]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [20, 21, 41, 22]
    Fragment all atoms: [20, 85, 86, 40, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [20, 21, 41, 22, 23, 42, 24]
    Fragment all atoms: [20, 85, 86, 40, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [20, 21, 41, 22, 23, 42, 24, 25, 43, 26]
    Fragment all atoms: [20, 85, 86, 40, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [20, 21, 41, 22, 23, 42, 24, 25, 43, 26, 27, 44, 28]
    Fragment all atoms: [20, 85, 86, 40, 21, 87, 88, 41, 22, 89, 90, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44, 28, 101, 102, 29, 103, 104, 45]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [22, 23, 42, 24]
    Fragment all atoms: [22, 89, 90, 41, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [22, 23, 42, 24, 25, 43, 26]
    Fragment all atoms: [22, 89, 90, 41, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [22, 23, 42, 24, 25, 43, 26, 27, 44, 28]
    Fragment all atoms: [22, 89, 90, 41, 23, 91, 92, 42, 24, 93, 94, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44, 28, 101, 102, 29, 103, 104, 45]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 25, 43, 26]
    Fragment all atoms: [24, 93, 94, 42, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [24, 25, 43, 26, 27, 44, 28]
    Fragment all atoms: [24, 93, 94, 42, 25, 95, 96, 43, 26, 97, 98, 27, 99, 100, 44, 28, 101, 102, 29, 103, 104, 45]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [26, 27, 44, 28]
    Fragment all atoms: [26, 97, 98, 43, 27, 99, 100, 44, 28, 101, 102, 29, 103, 104, 45]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 71.1404
    Fragment main chain atoms: [1, 33]
    Fragment all atoms: [1, 46, 47, 48, 33]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 71.1404
    Fragment main chain atoms: [2, 33]
    Fragment all atoms: [2, 49, 50, 51, 33]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 71.1404
    Fragment main chain atoms: [3, 33]
    Fragment all atoms: [3, 52, 53, 54, 33]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 68.1167
    Fragment main chain atoms: [4, 34]
    Fragment all atoms: [4, 55, 56, 57, 34]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 68.1167
    Fragment main chain atoms: [5, 34]
    Fragment all atoms: [5, 58, 59, 60, 34]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
TON6DY0
6DY1
6DXX
6DXZ
1SEZ
EGC2W22
4P42
2YK4
5Z89
1JP3
5Z95
TRT6TDU
6TDV
5JWA
5JWB
1OIZ
6DXZ
6TDY
5JWC
4G74
3IIQ
5MIF
4G6G
6MT7
6TDZ
6MTF
2I0U
6TE0
DR61YTZ
OXN4O6D
4TPL
2Q32
2D4Q
1UEH
1IKT
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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).