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: C9V
File name: alatis_output_compound.sdf

Formula: B1C82F2H139N2O18P2
Compound mass: 1551.7335000000085
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.53

List of identified carbohydrate fragments:

  • C9H15O9
    Fragment probability: 0.98
    Fragment mass: 395.1704
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66, 75, 67, 102, 107, 100, 65, 74, 63]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 105, 67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 104, 63, 232, 233, 98]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [62, 73, 64]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99]

  • C7H12O7
    Fragment probability: 0.99
    Fragment mass: 365.1445
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66, 75, 67, 102, 107, 100, 65]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 105, 67, 240, 241, 102, 107, 100, 65, 236, 237]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 212.09420000000003
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239]

  • C6H10O6
    Fragment probability: 0.98
    Fragment mass: 242.12010000000006
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66, 75, 67]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 105, 67, 240, 241, 102]

  • C3H5O2
    Fragment probability: 0.75
    Fragment mass: 86.089
    Fragment main chain atoms: [62, 97, 72]
    Fragment all atoms: [62, 230, 231, 97, 72, 8, 129, 130, 131, 88]

  • C12H19O10
    Fragment probability: 0.81
    Fragment mass: 421.20759999999996
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66, 75, 67, 102, 107, 100, 65, 74, 63, 98, 77]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 105, 67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 104, 63, 232, 233, 98, 77, 56, 220, 221, 51, 210, 211, 89]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [62, 73, 103, 78]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 64, 234, 235, 99, 103, 78, 57, 222, 223, 52, 212, 213, 90]

  • C9H14O7
    Fragment probability: 0.78
    Fragment mass: 268.1573
    Fragment main chain atoms: [62, 73, 64, 99, 106, 101, 66, 75, 105, 80]
    Fragment all atoms: [62, 230, 231, 97, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 67, 240, 241, 102, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C7H12O7
    Fragment probability: 0.99
    Fragment mass: 365.1445
    Fragment main chain atoms: [63, 74, 65, 100, 107, 102, 67, 75, 66, 101, 106, 99, 64]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 105, 66, 238, 239, 101, 106, 99, 64, 234, 235]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [63, 74, 65]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100]

  • C6H10O6
    Fragment probability: 0.98
    Fragment mass: 242.12010000000006
    Fragment main chain atoms: [63, 74, 65, 100, 107, 102, 67, 75, 66]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 105, 66, 238, 239, 101]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 212.09420000000003
    Fragment main chain atoms: [63, 74, 65, 100, 107, 102, 67]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241]

  • C11H18O10
    Fragment probability: 0.86
    Fragment mass: 422.21549999999996
    Fragment main chain atoms: [63, 74, 65, 100, 107, 102, 67, 75, 66, 101, 106, 99, 64, 73, 62, 97, 72]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 105, 66, 238, 239, 101, 106, 99, 64, 234, 235, 73, 242, 103, 62, 230, 231, 97, 72, 8, 129, 130, 131, 88]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [63, 98, 77]
    Fragment all atoms: [63, 232, 233, 98, 77, 56, 220, 221, 51, 210, 211, 89]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [63, 74, 104, 79]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 65, 236, 237, 100, 104, 79, 58, 224, 225, 53, 214, 215, 91]

  • C9H14O7
    Fragment probability: 0.78
    Fragment mass: 268.1573
    Fragment main chain atoms: [63, 74, 65, 100, 107, 102, 67, 75, 105, 80]
    Fragment all atoms: [63, 232, 233, 98, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 66, 238, 239, 101, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 182.0683
    Fragment main chain atoms: [64, 99, 106, 101, 66]
    Fragment all atoms: [64, 234, 235, 99, 106, 101, 66, 238, 239]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 212.09420000000003
    Fragment main chain atoms: [64, 99, 106, 101, 66, 75, 67]
    Fragment all atoms: [64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 105, 67, 240, 241, 102]

  • C5H8O4
    Fragment probability: 0.80
    Fragment mass: 116.11489999999999
    Fragment main chain atoms: [64, 73, 62, 97, 72]
    Fragment all atoms: [64, 234, 235, 99, 73, 242, 103, 62, 230, 231, 97, 72, 8, 129, 130, 131, 88]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 238.13139999999999
    Fragment main chain atoms: [64, 99, 106, 101, 66, 75, 105, 80]
    Fragment all atoms: [64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 67, 240, 241, 102, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C4H7O4
    Fragment probability: 0.99
    Fragment mass: 212.09420000000003
    Fragment main chain atoms: [65, 100, 107, 102, 67, 75, 66]
    Fragment all atoms: [65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 105, 66, 238, 239, 101]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 182.0683
    Fragment main chain atoms: [65, 100, 107, 102, 67]
    Fragment all atoms: [65, 236, 237, 100, 107, 102, 67, 240, 241]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [65, 74, 63, 98, 77]
    Fragment all atoms: [65, 236, 237, 100, 74, 243, 104, 63, 232, 233, 98, 77, 56, 220, 221, 51, 210, 211, 89]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 238.13139999999999
    Fragment main chain atoms: [65, 100, 107, 102, 67, 75, 105, 80]
    Fragment all atoms: [65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 66, 238, 239, 101, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [66, 75, 67]
    Fragment all atoms: [66, 238, 239, 101, 75, 244, 105, 67, 240, 241, 102]

  • C6H10O5
    Fragment probability: 0.83
    Fragment mass: 239.13930000000002
    Fragment main chain atoms: [66, 101, 106, 99, 64, 73, 62, 97, 72]
    Fragment all atoms: [66, 238, 239, 101, 106, 99, 64, 234, 235, 73, 242, 103, 62, 230, 231, 97, 72, 8, 129, 130, 131, 88]

  • C9H14O7
    Fragment probability: 0.78
    Fragment mass: 268.1573000000001
    Fragment main chain atoms: [66, 75, 67, 102, 107, 100, 65, 74, 63, 98, 77]
    Fragment all atoms: [66, 238, 239, 101, 75, 244, 105, 67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 104, 63, 232, 233, 98, 77, 56, 220, 221, 51, 210, 211, 89]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 238.13139999999999
    Fragment main chain atoms: [66, 101, 106, 99, 64, 73, 103, 78]
    Fragment all atoms: [66, 238, 239, 101, 106, 99, 64, 234, 235, 73, 242, 62, 230, 231, 97, 103, 78, 57, 222, 223, 52, 212, 213, 90]

  • C9H14O7
    Fragment probability: 0.78
    Fragment mass: 268.1573
    Fragment main chain atoms: [66, 75, 67, 102, 107, 100, 65, 74, 104, 79]
    Fragment all atoms: [66, 238, 239, 101, 75, 244, 105, 67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 63, 232, 233, 98, 104, 79, 58, 224, 225, 53, 214, 215, 91]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [66, 75, 105, 80]
    Fragment all atoms: [66, 238, 239, 101, 75, 244, 67, 240, 241, 102, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C8H13O7
    Fragment probability: 0.84
    Fragment mass: 269.1652000000001
    Fragment main chain atoms: [67, 75, 66, 101, 106, 99, 64, 73, 62, 97, 72]
    Fragment all atoms: [67, 240, 241, 102, 75, 244, 105, 66, 238, 239, 101, 106, 99, 64, 234, 235, 73, 242, 103, 62, 230, 231, 97, 72, 8, 129, 130, 131, 88]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 238.13140000000004
    Fragment main chain atoms: [67, 102, 107, 100, 65, 74, 63, 98, 77]
    Fragment all atoms: [67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 104, 63, 232, 233, 98, 77, 56, 220, 221, 51, 210, 211, 89]

  • C9H14O7
    Fragment probability: 0.78
    Fragment mass: 268.1573
    Fragment main chain atoms: [67, 75, 66, 101, 106, 99, 64, 73, 103, 78]
    Fragment all atoms: [67, 240, 241, 102, 75, 244, 105, 66, 238, 239, 101, 106, 99, 64, 234, 235, 73, 242, 62, 230, 231, 97, 103, 78, 57, 222, 223, 52, 212, 213, 90]

  • C7H11O5
    Fragment probability: 0.75
    Fragment mass: 238.13139999999999
    Fragment main chain atoms: [67, 102, 107, 100, 65, 74, 104, 79]
    Fragment all atoms: [67, 240, 241, 102, 107, 100, 65, 236, 237, 74, 243, 63, 232, 233, 98, 104, 79, 58, 224, 225, 53, 214, 215, 91]

  • C8H12O5
    Fragment probability: 0.69
    Fragment mass: 142.15210000000002
    Fragment main chain atoms: [72, 97, 62, 73, 103, 78]
    Fragment all atoms: [72, 8, 129, 130, 131, 88, 97, 62, 230, 231, 73, 242, 64, 234, 235, 99, 103, 78, 57, 222, 223, 52, 212, 213, 90]

  • C11H17O8
    Fragment probability: 0.75
    Fragment mass: 295.2024
    Fragment main chain atoms: [72, 97, 62, 73, 64, 99, 106, 101, 66, 75, 105, 80]
    Fragment all atoms: [72, 8, 129, 130, 131, 88, 97, 62, 230, 231, 73, 242, 103, 64, 234, 235, 99, 106, 101, 66, 238, 239, 75, 244, 67, 240, 241, 102, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C9H13O5
    Fragment probability: 0.64
    Fragment mass: 141.1442
    Fragment main chain atoms: [77, 98, 63, 74, 104, 79]
    Fragment all atoms: [77, 56, 220, 221, 51, 210, 211, 89, 98, 63, 232, 233, 74, 243, 65, 236, 237, 100, 104, 79, 58, 224, 225, 53, 214, 215, 91]

  • C12H18O8
    Fragment probability: 0.71
    Fragment mass: 294.19450000000006
    Fragment main chain atoms: [77, 98, 63, 74, 65, 100, 107, 102, 67, 75, 105, 80]
    Fragment all atoms: [77, 56, 220, 221, 51, 210, 211, 89, 98, 63, 232, 233, 74, 243, 104, 65, 236, 237, 100, 107, 102, 67, 240, 241, 75, 244, 66, 238, 239, 101, 105, 80, 59, 226, 227, 54, 216, 217, 92]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [30, 33]
    Fragment all atoms: [30, 174, 27, 168, 169, 24, 162, 163, 33, 177, 36, 180, 181, 39, 186, 187]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [31, 34]
    Fragment all atoms: [31, 175, 28, 170, 171, 25, 164, 165, 34, 178, 37, 182, 183, 40, 188, 189]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [32, 35]
    Fragment all atoms: [32, 176, 29, 172, 173, 26, 166, 167, 35, 179, 38, 184, 185, 41, 190, 191]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
C9V6B21
C082ZK6
CYB
PUB5Y6P
1B8D
6KGX
1EYX
1LIA
5B13
2VJH
PHO5E79
3JCU
6KAD
4TNJ
4YUU
3ARC
4PJ0
5ZZN
6JLL
1FE1
4V82
4TNI
6KAF
6DHO
4IXR
3WU2
5MX2
5E7C
5XNL
5KAI
6J40
4FBY
5TIS
3PRQ
4PBU
6JLM
5KAF
6J3Z
5V2C
6JLU
6DHE
6DHF
1S5L
4TNK
6JLJ
3A0H
6DHG
4IXQ
5WS6
4UB6
1IZL
5WS5
3BZ2
6DHH
4RVY
2AXT
6JLN
6J3Y
4V62
5MDX
5B5E
1W5C
5XNM
5GTI
5H2F
6JLK
6KAC
4UB8
5B66
6JLO
3BZ1
1ILX
3A0B
6JLP
3KZI
4Q54
6DHP
4IL6
5GTH
4TNH
3PRR
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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).