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: P3A
File name: alatis_output_compound.sdf

Formula: C₄₁H₇₈O₁₅P₂
Compound mass: 872.9934999999961
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

Fragment probability: 1.00
Compound probability: 0.59

List of identified carbohydrate fragments:

C₃H₇O₃
Fragment probability: 0.98
Fragment mass: 91.0856
Fragment main chain atoms: [31, 37, 32]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52]
C₄H₉O₄
Fragment probability: 0.99
Fragment mass: 214.11000000000004
Fragment main chain atoms: [31, 37, 32, 52, 57, 53, 33]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52, 57, 53, 33, 123, 124]
C₆H₁₃O₆
Fragment probability: 0.99
Fragment mass: 244.13590000000008
Fragment main chain atoms: [31, 37, 32, 52, 57, 53, 33, 38, 34]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54]
C₉H₁₈O₉
Fragment probability: 1.00
Fragment mass: 396.1783
Fragment main chain atoms: [31, 37, 32, 52, 57, 53, 33, 38, 34, 54, 58, 55, 36, 39, 35]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51]
C₇H₁₅O₇
Fragment probability: 0.99
Fragment mass: 366.1524
Fragment main chain atoms: [31, 37, 32, 52, 57, 53, 33, 38, 34, 54, 58, 55, 36]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130]
C₁₂H₂₂O₁₀
Fragment probability: 0.88
Fragment mass: 422.21549999999996
Fragment main chain atoms: [31, 37, 32, 52, 57, 53, 33, 38, 34, 54, 58, 55, 36, 39, 35, 51, 40]
Fragment all atoms: [31, 119, 120, 42, 134, 37, 131, 43, 135, 32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51, 40, 29, 115, 116, 27, 111, 112, 45]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 183.0762
Fragment main chain atoms: [32, 52, 57, 53, 33]
Fragment all atoms: [32, 121, 122, 52, 57, 53, 33, 123, 124]
C₄H₈O₄
Fragment probability: 1.00
Fragment mass: 213.10210000000004
Fragment main chain atoms: [32, 52, 57, 53, 33, 38, 34]
Fragment all atoms: [32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54]
C₇H₁₃O₇
Fragment probability: 0.99
Fragment mass: 365.14449999999994
Fragment main chain atoms: [32, 52, 57, 53, 33, 38, 34, 54, 58, 55, 36, 39, 35]
Fragment all atoms: [32, 121, 122, 52, 57, 53, 33, 123, 124, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51]
C₃H₆O₃
Fragment probability: 1.00
Fragment mass: 90.0777
Fragment main chain atoms: [33, 38, 34]
Fragment all atoms: [33, 123, 124, 53, 38, 132, 44, 136, 34, 125, 126, 54]
C₆H₁₁O₆
Fragment probability: 0.99
Fragment mass: 242.12010000000006
Fragment main chain atoms: [33, 38, 34, 54, 58, 55, 36, 39, 35]
Fragment all atoms: [33, 123, 124, 53, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51]
C₄H₈O₄
Fragment probability: 1.00
Fragment mass: 212.09420000000003
Fragment main chain atoms: [33, 38, 34, 54, 58, 55, 36]
Fragment all atoms: [33, 123, 124, 53, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130]
C₉H₁₅O₇
Fragment probability: 0.81
Fragment mass: 268.1573000000001
Fragment main chain atoms: [33, 38, 34, 54, 58, 55, 36, 39, 35, 51, 40]
Fragment all atoms: [33, 123, 124, 53, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51, 40, 29, 115, 116, 27, 111, 112, 45]
C₉H₁₅O₇
Fragment probability: 0.81
Fragment mass: 268.1573
Fragment main chain atoms: [33, 38, 34, 54, 58, 55, 36, 39, 56, 41]
Fragment all atoms: [33, 123, 124, 53, 38, 132, 44, 136, 34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 35, 127, 128, 51, 56, 41, 30, 117, 118, 28, 113, 114, 46]
C₄H₇O₄
Fragment probability: 0.99
Fragment mass: 212.09420000000003
Fragment main chain atoms: [34, 54, 58, 55, 36, 39, 35]
Fragment all atoms: [34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 182.0683
Fragment main chain atoms: [34, 54, 58, 55, 36]
Fragment all atoms: [34, 125, 126, 54, 58, 55, 36, 129, 130]
C₇H₁₁O₅
Fragment probability: 0.75
Fragment mass: 238.13140000000004
Fragment main chain atoms: [34, 54, 58, 55, 36, 39, 35, 51, 40]
Fragment all atoms: [34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 56, 35, 127, 128, 51, 40, 29, 115, 116, 27, 111, 112, 45]
C₇H₁₁O₅
Fragment probability: 0.75
Fragment mass: 238.13139999999999
Fragment main chain atoms: [34, 54, 58, 55, 36, 39, 56, 41]
Fragment all atoms: [34, 125, 126, 54, 58, 55, 36, 129, 130, 39, 133, 35, 127, 128, 51, 56, 41, 30, 117, 118, 28, 113, 114, 46]
C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [35, 39, 36]
Fragment all atoms: [35, 127, 128, 51, 39, 133, 56, 36, 129, 130, 55]
C₄H₆O₂
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [35, 51, 40]
Fragment all atoms: [35, 127, 128, 51, 40, 29, 115, 116, 27, 111, 112, 45]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [35, 39, 56, 41]
Fragment all atoms: [35, 127, 128, 51, 39, 133, 36, 129, 130, 55, 56, 41, 30, 117, 118, 28, 113, 114, 46]
C₆H₉O₄
Fragment probability: 0.71
Fragment mass: 115.10699999999999
Fragment main chain atoms: [36, 39, 35, 51, 40]
Fragment all atoms: [36, 129, 130, 55, 39, 133, 56, 35, 127, 128, 51, 40, 29, 115, 116, 27, 111, 112, 45]
C₉H₁₃O₅
Fragment probability: 0.64
Fragment mass: 141.1442
Fragment main chain atoms: [40, 51, 35, 39, 56, 41]
Fragment all atoms: [40, 29, 115, 116, 27, 111, 112, 45, 51, 35, 127, 128, 39, 133, 36, 129, 130, 55, 56, 41, 30, 117, 118, 28, 113, 114, 46]
C₆H₁₀
Fragment probability: 0.42
Fragment mass: 54.090199999999996
Fragment main chain atoms: [14, 16]
Fragment all atoms: [14, 87, 12, 83, 84, 10, 79, 80, 16, 90, 18, 93, 94, 20, 97, 98]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
P3A	1ZDU 4BJY 4BK3 4BK1 4BK2 4BJZ
P6L	4NH2 5EG1 1YOK 3TX7 6RCK 4ONI 5O5E 6FWZ 6FM9
PGV	5WAU 3PUV 2EIJ 4V6M 5X1F 3ABL 2DYS 3ASO 3PUW 3AG1 6BR8 5B3S 2ZXW 3ABK 4FMS 2DYR 3J00 3AG2 2Y69 5Z86 5XDX 2EIL 3AG4 3WG7 5ZCQ 3ABM 3X2Q 3PUX 5ZCP 1V54 5IY5 5Y5S 5X19 3RLF 3ASN 5XDQ 6NMP 2EIK 6J8M 2IRV 6JY3 5X1B 5B1A 5B1B 5ZCO 6NKN 6NMF 5Z84 5Z85 3PUY 5W97 2EIN 4KI0 2EIM 1V55 3AG3 6JY4 4KHZ 3PV0 3PUZ 6RQF 6ITC 6BR9 4JBW
6V6	5LFB 5LER
OZ2	3OZ2 4I7Z

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: P3A File name: alatis_output_compound.sdf

Citation:

Disclaimer:

Contact:

Submission ID: P3A
File name: alatis_output_compound.sdf