(CTPIC)
v 1.1 (Spring 2020)
Process a structure file
Publication files:
Submission ID: 7PE
File name: alatis_output_compound.sdf
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Formula: C14H30O7 Compound mass: 310.3826000000002 Compound with ALATIS labels (download): |
Download outputs in JSON format here.
Probabilities of the best carbohydrate fragment:
- Fragment probability: 0.88
- Compound probability: 1.00
List of identified carbohydrate fragments:
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C4H9O2
Fragment probability: 0.69
Fragment mass: 89.11269999999999
Fragment main chain atoms: [2, 16, 5]
Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 16, 5, 31, 32, 6, 33, 34, 18]
-
C6H13O3
Fragment probability: 0.71
Fragment mass: 133.1651
Fragment main chain atoms: [2, 16, 5, 6, 18, 9]
Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 16, 5, 31, 32, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20]
-
C10H21O5
Fragment probability: 0.72
Fragment mass: 221.26990000000004
Fragment main chain atoms: [2, 16, 5, 6, 18, 9, 10, 20, 13, 14, 21, 12, 11]
Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 16, 5, 31, 32, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21, 12, 45, 46, 11, 43, 44, 19]
-
C8H17O4
Fragment probability: 0.72
Fragment mass: 177.2175
Fragment main chain atoms: [2, 16, 5, 6, 18, 9, 10, 20, 13]
Fragment all atoms: [2, 25, 26, 1, 22, 23, 24, 16, 5, 31, 32, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21]
-
C12H25O7
Fragment probability: 0.77
Fragment mass: 281.3217000000001
Fragment main chain atoms: [3, 4, 17, 7, 8, 19, 11, 12, 21, 14, 13, 20, 10, 9, 18, 6, 5]
Fragment all atoms: [3, 27, 28, 15, 51, 4, 29, 30, 17, 7, 35, 36, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20, 10, 41, 42, 9, 39, 40, 18, 6, 33, 34, 5, 31, 32, 16]
-
C4H9O3
Fragment probability: 0.81
Fragment mass: 105.1121
Fragment main chain atoms: [3, 4, 17, 7]
Fragment all atoms: [3, 27, 28, 15, 51, 4, 29, 30, 17, 7, 35, 36, 8, 37, 38, 19]
-
C10H21O6
Fragment probability: 0.78
Fragment mass: 237.26930000000007
Fragment main chain atoms: [3, 4, 17, 7, 8, 19, 11, 12, 21, 14, 13, 20, 10, 9]
Fragment all atoms: [3, 27, 28, 15, 51, 4, 29, 30, 17, 7, 35, 36, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20, 10, 41, 42, 9, 39, 40, 18]
-
C6H13O4
Fragment probability: 0.79
Fragment mass: 149.1645
Fragment main chain atoms: [3, 4, 17, 7, 8, 19, 11]
Fragment all atoms: [3, 27, 28, 15, 51, 4, 29, 30, 17, 7, 35, 36, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21]
-
C8H17O5
Fragment probability: 0.78
Fragment mass: 193.21690000000004
Fragment main chain atoms: [3, 4, 17, 7, 8, 19, 11, 12, 21, 14, 13]
Fragment all atoms: [3, 27, 28, 15, 51, 4, 29, 30, 17, 7, 35, 36, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20]
-
C10H20O6
Fragment probability: 0.80
Fragment mass: 236.26140000000007
Fragment main chain atoms: [5, 6, 18, 9, 10, 20, 13, 14, 21, 12, 11, 19, 8, 7]
Fragment all atoms: [5, 31, 32, 16, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21, 12, 45, 46, 11, 43, 44, 19, 8, 37, 38, 7, 35, 36, 17]
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [5, 6, 18, 9]
Fragment all atoms: [5, 31, 32, 16, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20]
-
C8H16O5
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [5, 6, 18, 9, 10, 20, 13, 14, 21, 12, 11]
Fragment all atoms: [5, 31, 32, 16, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21, 12, 45, 46, 11, 43, 44, 19]
-
C6H12O4
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [5, 6, 18, 9, 10, 20, 13]
Fragment all atoms: [5, 31, 32, 16, 6, 33, 34, 18, 9, 39, 40, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21]
-
C8H16O5
Fragment probability: 0.81
Fragment mass: 192.20900000000003
Fragment main chain atoms: [7, 8, 19, 11, 12, 21, 14, 13, 20, 10, 9]
Fragment all atoms: [7, 35, 36, 17, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20, 10, 41, 42, 9, 39, 40, 18]
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [7, 8, 19, 11]
Fragment all atoms: [7, 35, 36, 17, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21]
-
C6H12O4
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [7, 8, 19, 11, 12, 21, 14, 13]
Fragment all atoms: [7, 35, 36, 17, 8, 37, 38, 19, 11, 43, 44, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20]
-
C6H12O4
Fragment probability: 0.83
Fragment mass: 148.1566
Fragment main chain atoms: [9, 10, 20, 13, 14, 21, 12, 11]
Fragment all atoms: [9, 39, 40, 18, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21, 12, 45, 46, 11, 43, 44, 19]
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [9, 10, 20, 13]
Fragment all atoms: [9, 39, 40, 18, 10, 41, 42, 20, 13, 47, 48, 14, 49, 50, 21]
-
C4H8O3
Fragment probability: 0.88
Fragment mass: 104.10419999999999
Fragment main chain atoms: [11, 12, 21, 14, 13]
Fragment all atoms: [11, 43, 44, 19, 12, 45, 46, 21, 14, 49, 50, 13, 47, 48, 20]
Most similar ligands:
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.