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: CE1
File name: alatis_output_compound.sdf

Formula: C28H58O9
Compound mass: 538.7523999999985
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.76

List of identified carbohydrate fragments:

  • C4H9O3
    Fragment probability: 0.81
    Fragment mass: 105.1121
    Fragment main chain atoms: [12, 14, 31, 16]
    Fragment all atoms: [12, 61, 62, 29, 95, 14, 65, 66, 31, 16, 69, 70, 18, 73, 74, 33]

  • C6H13O4
    Fragment probability: 0.79
    Fragment mass: 149.1645
    Fragment main chain atoms: [12, 14, 31, 16, 18, 33, 20]
    Fragment all atoms: [12, 61, 62, 29, 95, 14, 65, 66, 31, 16, 69, 70, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35]

  • C12H25O7
    Fragment probability: 0.77
    Fragment mass: 281.3217000000001
    Fragment main chain atoms: [12, 14, 31, 16, 18, 33, 20, 22, 35, 24, 26, 37, 28, 27, 36, 25, 23]
    Fragment all atoms: [12, 61, 62, 29, 95, 14, 65, 66, 31, 16, 69, 70, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36, 25, 87, 88, 23, 83, 84, 34]

  • C8H17O5
    Fragment probability: 0.78
    Fragment mass: 193.21690000000004
    Fragment main chain atoms: [12, 14, 31, 16, 18, 33, 20, 22, 35, 24]
    Fragment all atoms: [12, 61, 62, 29, 95, 14, 65, 66, 31, 16, 69, 70, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37]

  • C10H21O6
    Fragment probability: 0.78
    Fragment mass: 237.26930000000007
    Fragment main chain atoms: [12, 14, 31, 16, 18, 33, 20, 22, 35, 24, 26, 37, 28, 27]
    Fragment all atoms: [12, 61, 62, 29, 95, 14, 65, 66, 31, 16, 69, 70, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36]

  • C5H10O2
    Fragment probability: 0.70
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [13, 30, 15]
    Fragment all atoms: [13, 63, 64, 11, 59, 60, 10, 57, 58, 30, 15, 67, 68, 17, 71, 72, 32]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 132.1572
    Fragment main chain atoms: [13, 30, 15, 17, 32, 19]
    Fragment all atoms: [13, 63, 64, 11, 59, 60, 10, 57, 58, 30, 15, 67, 68, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 176.2096
    Fragment main chain atoms: [13, 30, 15, 17, 32, 19, 21, 34, 23]
    Fragment all atoms: [13, 63, 64, 11, 59, 60, 10, 57, 58, 30, 15, 67, 68, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36]

  • C11H22O5
    Fragment probability: 0.73
    Fragment mass: 220.26200000000003
    Fragment main chain atoms: [13, 30, 15, 17, 32, 19, 21, 34, 23, 25, 36, 27]
    Fragment all atoms: [13, 63, 64, 11, 59, 60, 10, 57, 58, 30, 15, 67, 68, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [15, 17, 32, 19]
    Fragment all atoms: [15, 67, 68, 30, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [15, 17, 32, 19, 21, 34, 23, 25, 36, 27, 28, 37, 26, 24, 35, 22, 20]
    Fragment all atoms: [15, 67, 68, 30, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37, 26, 89, 90, 24, 85, 86, 35, 22, 81, 82, 20, 77, 78, 33]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [15, 17, 32, 19, 21, 34, 23]
    Fragment all atoms: [15, 67, 68, 30, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [15, 17, 32, 19, 21, 34, 23, 25, 36, 27, 28, 37, 26, 24]
    Fragment all atoms: [15, 67, 68, 30, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37, 26, 89, 90, 24, 85, 86, 35]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [15, 17, 32, 19, 21, 34, 23, 25, 36, 27]
    Fragment all atoms: [15, 67, 68, 30, 17, 71, 72, 32, 19, 75, 76, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [16, 18, 33, 20, 22, 35, 24, 26, 37, 28, 27, 36, 25, 23, 34, 21, 19]
    Fragment all atoms: [16, 69, 70, 31, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36, 25, 87, 88, 23, 83, 84, 34, 21, 79, 80, 19, 75, 76, 32]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [16, 18, 33, 20]
    Fragment all atoms: [16, 69, 70, 31, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [16, 18, 33, 20, 22, 35, 24, 26, 37, 28, 27, 36, 25, 23]
    Fragment all atoms: [16, 69, 70, 31, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36, 25, 87, 88, 23, 83, 84, 34]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [16, 18, 33, 20, 22, 35, 24]
    Fragment all atoms: [16, 69, 70, 31, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [16, 18, 33, 20, 22, 35, 24, 26, 37, 28, 27]
    Fragment all atoms: [16, 69, 70, 31, 18, 73, 74, 33, 20, 77, 78, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [19, 21, 34, 23, 25, 36, 27, 28, 37, 26, 24, 35, 22, 20]
    Fragment all atoms: [19, 75, 76, 32, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37, 26, 89, 90, 24, 85, 86, 35, 22, 81, 82, 20, 77, 78, 33]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [19, 21, 34, 23]
    Fragment all atoms: [19, 75, 76, 32, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [19, 21, 34, 23, 25, 36, 27, 28, 37, 26, 24]
    Fragment all atoms: [19, 75, 76, 32, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37, 26, 89, 90, 24, 85, 86, 35]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [19, 21, 34, 23, 25, 36, 27]
    Fragment all atoms: [19, 75, 76, 32, 21, 79, 80, 34, 23, 83, 84, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [20, 22, 35, 24, 26, 37, 28, 27, 36, 25, 23]
    Fragment all atoms: [20, 77, 78, 33, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36, 25, 87, 88, 23, 83, 84, 34]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [20, 22, 35, 24]
    Fragment all atoms: [20, 77, 78, 33, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [20, 22, 35, 24, 26, 37, 28, 27]
    Fragment all atoms: [20, 77, 78, 33, 22, 81, 82, 35, 24, 85, 86, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [23, 25, 36, 27, 28, 37, 26, 24]
    Fragment all atoms: [23, 83, 84, 34, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37, 26, 89, 90, 24, 85, 86, 35]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [23, 25, 36, 27]
    Fragment all atoms: [23, 83, 84, 34, 25, 87, 88, 36, 27, 91, 92, 28, 93, 94, 37]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 26, 37, 28, 27]
    Fragment all atoms: [24, 85, 86, 35, 26, 89, 90, 37, 28, 93, 94, 27, 91, 92, 36]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
OTE
CXE4MLB
1UYO
2ERV
1P4T
3FID
1UYN
5SYT
CE93DM8
5K9D
N8E1TV5
1WDL
2W77
2W78
2W16
4AIP
1WDK
3L4D
2W6T
2W75
2W76
2W6U
2O5P
GVT2VQG
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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).