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: CN3
File name: alatis_output_compound.sdf

Formula: C₃₆H₆₈O₁₇P₂
Compound mass: 834.8597999999965
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 1.00
Compound probability: 0.65

List of identified carbohydrate fragments:

C₃H₆O₃
Fragment probability: 1.00
Fragment mass: 90.0777
Fragment main chain atoms: [24, 30, 25]
Fragment all atoms: [24, 106, 107, 48, 30, 118, 37, 121, 25, 108, 109, 49]
C₄H₇O₄
Fragment probability: 0.99
Fragment mass: 213.10210000000004
Fragment main chain atoms: [24, 48, 54, 50, 28, 31, 26]
Fragment all atoms: [24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 52, 26, 110, 111, 46]
C₆H₁₁O₆
Fragment probability: 0.99
Fragment mass: 243.12800000000007
Fragment main chain atoms: [24, 30, 25, 49, 55, 51, 29, 32, 27]
Fragment all atoms: [24, 106, 107, 48, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 183.0762
Fragment main chain atoms: [24, 48, 54, 50, 28]
Fragment all atoms: [24, 106, 107, 48, 54, 50, 28, 114, 115]
C₄H₈O₄
Fragment probability: 1.00
Fragment mass: 213.10210000000004
Fragment main chain atoms: [24, 30, 25, 49, 55, 51, 29]
Fragment all atoms: [24, 106, 107, 48, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117]
C₇H₁₂O₅
Fragment probability: 0.79
Fragment mass: 239.13930000000005
Fragment main chain atoms: [24, 48, 54, 50, 28, 31, 26, 46, 33]
Fragment all atoms: [24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 52, 26, 110, 111, 46, 33, 8, 74, 75, 4, 65, 66, 67, 38]
C₉H₁₅O₇
Fragment probability: 0.81
Fragment mass: 269.1652000000001
Fragment main chain atoms: [24, 30, 25, 49, 55, 51, 29, 32, 27, 47, 34]
Fragment all atoms: [24, 106, 107, 48, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47, 34, 22, 102, 103, 19, 96, 97, 39]
C₇H₁₁O₅
Fragment probability: 0.75
Fragment mass: 239.1393
Fragment main chain atoms: [24, 48, 54, 50, 28, 31, 52, 35]
Fragment all atoms: [24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 26, 110, 111, 46, 52, 35, 21, 100, 101, 7, 72, 73, 40]
C₉H₁₅O₇
Fragment probability: 0.81
Fragment mass: 269.1652
Fragment main chain atoms: [24, 30, 25, 49, 55, 51, 29, 32, 53, 36]
Fragment all atoms: [24, 106, 107, 48, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 27, 112, 113, 47, 53, 36, 23, 104, 105, 20, 98, 99, 41]
C₆H₁₁O₆
Fragment probability: 0.99
Fragment mass: 243.12800000000007
Fragment main chain atoms: [25, 30, 24, 48, 54, 50, 28, 31, 26]
Fragment all atoms: [25, 108, 109, 49, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 52, 26, 110, 111, 46]
C₄H₇O₄
Fragment probability: 0.99
Fragment mass: 213.10210000000004
Fragment main chain atoms: [25, 49, 55, 51, 29, 32, 27]
Fragment all atoms: [25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47]
C₄H₈O₄
Fragment probability: 1.00
Fragment mass: 213.10210000000004
Fragment main chain atoms: [25, 30, 24, 48, 54, 50, 28]
Fragment all atoms: [25, 108, 109, 49, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 183.0762
Fragment main chain atoms: [25, 49, 55, 51, 29]
Fragment all atoms: [25, 108, 109, 49, 55, 51, 29, 116, 117]
C₉H₁₆O₇
Fragment probability: 0.83
Fragment mass: 269.1652000000001
Fragment main chain atoms: [25, 30, 24, 48, 54, 50, 28, 31, 26, 46, 33]
Fragment all atoms: [25, 108, 109, 49, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 52, 26, 110, 111, 46, 33, 8, 74, 75, 4, 65, 66, 67, 38]
C₇H₁₁O₅
Fragment probability: 0.75
Fragment mass: 239.13930000000005
Fragment main chain atoms: [25, 49, 55, 51, 29, 32, 27, 47, 34]
Fragment all atoms: [25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47, 34, 22, 102, 103, 19, 96, 97, 39]
C₉H₁₅O₇
Fragment probability: 0.81
Fragment mass: 269.1652
Fragment main chain atoms: [25, 30, 24, 48, 54, 50, 28, 31, 52, 35]
Fragment all atoms: [25, 108, 109, 49, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 26, 110, 111, 46, 52, 35, 21, 100, 101, 7, 72, 73, 40]
C₇H₁₁O₅
Fragment probability: 0.75
Fragment mass: 239.1393
Fragment main chain atoms: [25, 49, 55, 51, 29, 32, 53, 36]
Fragment all atoms: [25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 27, 112, 113, 47, 53, 36, 23, 104, 105, 20, 98, 99, 41]
C₉H₁₆O₉
Fragment probability: 0.99
Fragment mass: 396.1783
Fragment main chain atoms: [26, 31, 28, 50, 54, 48, 24, 30, 25, 49, 55, 51, 29, 32, 27]
Fragment all atoms: [26, 110, 111, 46, 31, 119, 52, 28, 114, 115, 50, 54, 48, 24, 106, 107, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47]
C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [26, 31, 28]
Fragment all atoms: [26, 110, 111, 46, 31, 119, 52, 28, 114, 115, 50]
C₇H₁₃O₇
Fragment probability: 0.99
Fragment mass: 366.1524
Fragment main chain atoms: [26, 31, 28, 50, 54, 48, 24, 30, 25, 49, 55, 51, 29]
Fragment all atoms: [26, 110, 111, 46, 31, 119, 52, 28, 114, 115, 50, 54, 48, 24, 106, 107, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117]
C₄H₇O₂
Fragment probability: 0.69
Fragment mass: 85.08109999999999
Fragment main chain atoms: [26, 46, 33]
Fragment all atoms: [26, 110, 111, 46, 33, 8, 74, 75, 4, 65, 66, 67, 38]
C₁₂H₂₀O₁₀
Fragment probability: 0.83
Fragment mass: 422.21549999999996
Fragment main chain atoms: [26, 31, 28, 50, 54, 48, 24, 30, 25, 49, 55, 51, 29, 32, 27, 47, 34]
Fragment all atoms: [26, 110, 111, 46, 31, 119, 52, 28, 114, 115, 50, 54, 48, 24, 106, 107, 30, 118, 37, 121, 25, 108, 109, 49, 55, 51, 29, 116, 117, 32, 120, 53, 27, 112, 113, 47, 34, 22, 102, 103, 19, 96, 97, 39]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [26, 31, 52, 35]
Fragment all atoms: [26, 110, 111, 46, 31, 119, 28, 114, 115, 50, 52, 35, 21, 100, 101, 7, 72, 73, 40]
C₇H₁₃O₇
Fragment probability: 0.99
Fragment mass: 366.1524
Fragment main chain atoms: [27, 32, 29, 51, 55, 49, 25, 30, 24, 48, 54, 50, 28]
Fragment all atoms: [27, 112, 113, 47, 32, 120, 53, 29, 116, 117, 51, 55, 49, 25, 108, 109, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115]
C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [27, 32, 29]
Fragment all atoms: [27, 112, 113, 47, 32, 120, 53, 29, 116, 117, 51]
C₁₂H₂₁O₁₀
Fragment probability: 0.85
Fragment mass: 422.21549999999996
Fragment main chain atoms: [27, 32, 29, 51, 55, 49, 25, 30, 24, 48, 54, 50, 28, 31, 26, 46, 33]
Fragment all atoms: [27, 112, 113, 47, 32, 120, 53, 29, 116, 117, 51, 55, 49, 25, 108, 109, 30, 118, 37, 121, 24, 106, 107, 48, 54, 50, 28, 114, 115, 31, 119, 52, 26, 110, 111, 46, 33, 8, 74, 75, 4, 65, 66, 67, 38]
C₄H₆O₂
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [27, 47, 34]
Fragment all atoms: [27, 112, 113, 47, 34, 22, 102, 103, 19, 96, 97, 39]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [27, 32, 53, 36]
Fragment all atoms: [27, 112, 113, 47, 32, 120, 29, 116, 117, 51, 53, 36, 23, 104, 105, 20, 98, 99, 41]
C₆H₁₀O₄
Fragment probability: 0.75
Fragment mass: 115.10699999999999
Fragment main chain atoms: [28, 31, 26, 46, 33]
Fragment all atoms: [28, 114, 115, 50, 31, 119, 52, 26, 110, 111, 46, 33, 8, 74, 75, 4, 65, 66, 67, 38]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [29, 32, 27, 47, 34]
Fragment all atoms: [29, 116, 117, 51, 32, 120, 53, 27, 112, 113, 47, 34, 22, 102, 103, 19, 96, 97, 39]
C₉H₁₄O₅
Fragment probability: 0.67
Fragment mass: 141.1442
Fragment main chain atoms: [33, 46, 26, 31, 52, 35]
Fragment all atoms: [33, 8, 74, 75, 4, 65, 66, 67, 38, 46, 26, 110, 111, 31, 119, 28, 114, 115, 50, 52, 35, 21, 100, 101, 7, 72, 73, 40]
C₃H₅O₂
Fragment probability: 0.75
Fragment mass: 73.0704
Fragment main chain atoms: [33, 8, 4]
Fragment all atoms: [33, 46, 38, 8, 74, 75, 4, 65, 66, 67]
C₉H₁₃O₅
Fragment probability: 0.64
Fragment mass: 141.1442
Fragment main chain atoms: [34, 47, 27, 32, 53, 36]
Fragment all atoms: [34, 22, 102, 103, 19, 96, 97, 39, 47, 27, 112, 113, 32, 120, 29, 116, 117, 51, 53, 36, 23, 104, 105, 20, 98, 99, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CN3	3CX5 6GIQ
CN6	3CXH
CD4	3MA7
CDL	6NMF 4C9H 2EIJ 6RFQ 5XTI 6Q9B 2EIM 3AG2 2A06 2UX5 6JY3 5ZCO 5W97 3L71 5ZCP 5XTH 2C3E 1V54 3ASN 4D6U 2UX3 5XTE 3L72 5XTD 3X2Q 2ZXW 5X1F 4C9Q 3ASO 4N7L 6Q9E 2UWU 5OKD 1PP9 3WG7 6TDV 2UXJ 1RY5 3AG1 3ABL 3H1I 6GCI 5Z85 6QC7 1V55 4IN6 3DTA 2HG3 3AG3 2EIL 6JY4 2GNU 2JIY 1KQG 5XTC 6NHG 3H1L 5X19 4D6T 6QC2 6HWH 2YL4 3L74 5Z84 1K6L 5B1B 3L75 5GUP 1QOV 2DYR 1PPJ 2YBB 6G2J 5IY5 5X1B 2DYS 4AYX 2UX4 6TDU 2JJ0 5B3S 2HH1 3H1J 6QC8 3CWB 6ADQ 5WAU 4C9J 4C9G 4U3F 3I4D 1OKC 1P84 5LNK 2J8C 6HU9 1RQK 3ZDQ 5NMI 1YF6 5Z86 6NMP 2EIK 2EIN 6RFR 2HHK 3ABM 4IN7 2HJ6 5XDX 3L73 3H1H 3L70 5XDQ 6QC6 5Y5S 1E14 2HG9 2UWW 2UXK 5LSE 2WX5 3DSY 1RG5 3ABK 6GCS 2HIT 6HAW 6J8M 6QA9 3AG4 3DU3 1JGZ 1OGV 1RVJ 5ZCQ 1K6N 1JGW 6NKN 5Z62 5KLV 5B1A 3DUQ 4AYT 3H1K 1SQP 1KBY 3TGU 3DTR 6CB8 1RZH 4A2N 1KQF 4LWY 3DU2 5LRI 1M3X 1KB9 6QC3 3DTS 2J8D 1JGY 4N7K
PG8

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).

Submission ID: CN3 File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: CN3
File name: alatis_output_compound.sdf