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: JEF
File name: alatis_output_compound.sdf

Formula: C30H63N1O10
Compound mass: 597.8193999999964
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.83
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C5H10O3
    Fragment probability: 0.80
    Fragment mass: 118.1307
    Fragment main chain atoms: [11, 12, 34, 24, 15]
    Fragment all atoms: [11, 72, 73, 32, 12, 74, 75, 34, 24, 96, 3, 48, 49, 50, 15, 80, 81, 36]

  • C8H16O4
    Fragment probability: 0.75
    Fragment mass: 176.20960000000005
    Fragment main chain atoms: [11, 12, 34, 24, 15, 36, 26, 17]
    Fragment all atoms: [11, 72, 73, 32, 12, 74, 75, 34, 24, 96, 3, 48, 49, 50, 15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38]

  • C11H22O5
    Fragment probability: 0.73
    Fragment mass: 234.28850000000008
    Fragment main chain atoms: [11, 12, 34, 24, 15, 36, 26, 17, 38, 28, 19]
    Fragment all atoms: [11, 72, 73, 32, 12, 74, 75, 34, 24, 96, 3, 48, 49, 50, 15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40]

  • C17H34O7
    Fragment probability: 0.71
    Fragment mass: 350.44630000000006
    Fragment main chain atoms: [11, 12, 34, 24, 15, 36, 26, 17, 38, 28, 19, 40, 30, 21, 41, 29, 20]
    Fragment all atoms: [11, 72, 73, 32, 12, 74, 75, 34, 24, 96, 3, 48, 49, 50, 15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41, 29, 101, 8, 63, 64, 65, 20, 90, 91, 39]

  • C14H28O6
    Fragment probability: 0.71
    Fragment mass: 292.3674000000001
    Fragment main chain atoms: [11, 12, 34, 24, 15, 36, 26, 17, 38, 28, 19, 40, 30, 21]
    Fragment all atoms: [11, 72, 73, 32, 12, 74, 75, 34, 24, 96, 3, 48, 49, 50, 15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [11, 32, 10]
    Fragment all atoms: [11, 72, 73, 12, 74, 75, 34, 32, 10, 69, 70, 71]

  • C4H8N1O1
    Fragment probability: 0.56
    Fragment mass: 102.11149999999999
    Fragment main chain atoms: [13, 33, 14]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79]

  • C7H14N1O2
    Fragment probability: 0.60
    Fragment mass: 160.19040000000004
    Fragment main chain atoms: [13, 33, 14, 23, 35, 16]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83]

  • C10H20N1O3
    Fragment probability: 0.62
    Fragment mass: 218.26930000000002
    Fragment main chain atoms: [13, 33, 14, 23, 35, 16, 25, 37, 18]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87]

  • C13H26N1O4
    Fragment probability: 0.63
    Fragment mass: 276.34819999999996
    Fragment main chain atoms: [13, 33, 14, 23, 35, 16, 25, 37, 18, 27, 39, 20]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91]

  • C3H6N1O1
    Fragment probability: 0.57
    Fragment mass: 74.1014
    Fragment main chain atoms: [13, 22, 1]
    Fragment all atoms: [13, 76, 77, 33, 22, 94, 31, 1, 42, 43, 44]

  • C6H12N1O2
    Fragment probability: 0.62
    Fragment mass: 117.1459
    Fragment main chain atoms: [13, 33, 14, 23, 2]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79, 23, 95, 35, 2, 45, 46, 47]

  • C9H18N1O3
    Fragment probability: 0.63
    Fragment mass: 175.22480000000004
    Fragment main chain atoms: [13, 33, 14, 23, 35, 16, 25, 4]
    Fragment all atoms: [13, 76, 77, 22, 94, 1, 42, 43, 44, 31, 33, 14, 78, 79, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 37, 4, 51, 52, 53]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [14, 23, 35, 16]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [14, 23, 35, 16, 25, 37, 18]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87]

  • C10H20O4
    Fragment probability: 0.70
    Fragment mass: 233.28060000000002
    Fragment main chain atoms: [14, 23, 35, 16, 25, 37, 18, 27, 39, 20]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91]

  • C13H26O5
    Fragment probability: 0.69
    Fragment mass: 291.35949999999997
    Fragment main chain atoms: [14, 23, 35, 16, 25, 37, 18, 27, 39, 20, 29, 41, 21]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [14, 23, 2]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 35, 2, 45, 46, 47]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [14, 23, 35, 16, 25, 4]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 37, 4, 51, 52, 53]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [14, 23, 35, 16, 25, 37, 18, 27, 6]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 39, 6, 57, 58, 59]

  • C12H24O5
    Fragment probability: 0.71
    Fragment mass: 248.31500000000003
    Fragment main chain atoms: [14, 23, 35, 16, 25, 37, 18, 27, 39, 20, 29, 8]
    Fragment all atoms: [14, 78, 79, 33, 23, 95, 2, 45, 46, 47, 35, 16, 82, 83, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 41, 8, 63, 64, 65]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [15, 36, 26, 17]
    Fragment all atoms: [15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [15, 36, 26, 17, 38, 28, 19]
    Fragment all atoms: [15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40]

  • C13H26O5
    Fragment probability: 0.69
    Fragment mass: 291.3595000000001
    Fragment main chain atoms: [15, 36, 26, 17, 38, 28, 19, 40, 30, 21, 41, 29, 20]
    Fragment all atoms: [15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41, 29, 101, 8, 63, 64, 65, 20, 90, 91, 39]

  • C10H20O4
    Fragment probability: 0.70
    Fragment mass: 233.28060000000008
    Fragment main chain atoms: [15, 36, 26, 17, 38, 28, 19, 40, 30, 21]
    Fragment all atoms: [15, 80, 81, 36, 26, 98, 5, 54, 55, 56, 17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [15, 24, 3]
    Fragment all atoms: [15, 80, 81, 36, 24, 96, 34, 3, 48, 49, 50]

  • C6H13O3
    Fragment probability: 0.71
    Fragment mass: 133.16509999999997
    Fragment main chain atoms: [15, 24, 34, 12, 11, 32, 10]
    Fragment all atoms: [15, 80, 81, 36, 24, 96, 3, 48, 49, 50, 34, 12, 74, 75, 11, 72, 73, 32, 10, 69, 70, 71]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [16, 25, 37, 18]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87]

  • C13H26O5
    Fragment probability: 0.69
    Fragment mass: 291.35949999999997
    Fragment main chain atoms: [16, 25, 37, 18, 27, 39, 20, 29, 41, 21, 30, 40, 19]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [16, 25, 37, 18, 27, 39, 20]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91]

  • C10H20O4
    Fragment probability: 0.70
    Fragment mass: 233.28060000000002
    Fragment main chain atoms: [16, 25, 37, 18, 27, 39, 20, 29, 41, 21]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [16, 25, 4]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 37, 4, 51, 52, 53]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [16, 25, 37, 18, 27, 6]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 39, 6, 57, 58, 59]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [16, 25, 37, 18, 27, 39, 20, 29, 8]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 41, 8, 63, 64, 65]

  • C12H24O5
    Fragment probability: 0.71
    Fragment mass: 248.31500000000003
    Fragment main chain atoms: [16, 25, 37, 18, 27, 39, 20, 29, 41, 21, 30, 9]
    Fragment all atoms: [16, 82, 83, 35, 25, 97, 4, 51, 52, 53, 37, 18, 86, 87, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 40, 9, 66, 67, 68]

  • C13H26O5
    Fragment probability: 0.69
    Fragment mass: 291.3595000000001
    Fragment main chain atoms: [17, 38, 28, 19, 40, 30, 21, 41, 29, 20, 39, 27, 18]
    Fragment all atoms: [17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41, 29, 101, 8, 63, 64, 65, 20, 90, 91, 39, 27, 99, 6, 57, 58, 59, 18, 86, 87, 37]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [17, 38, 28, 19]
    Fragment all atoms: [17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40]

  • C10H20O4
    Fragment probability: 0.70
    Fragment mass: 233.28060000000008
    Fragment main chain atoms: [17, 38, 28, 19, 40, 30, 21, 41, 29, 20]
    Fragment all atoms: [17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41, 29, 101, 8, 63, 64, 65, 20, 90, 91, 39]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [17, 38, 28, 19, 40, 30, 21]
    Fragment all atoms: [17, 84, 85, 38, 28, 100, 7, 60, 61, 62, 19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [17, 26, 36, 15, 24, 3]
    Fragment all atoms: [17, 84, 85, 38, 26, 98, 5, 54, 55, 56, 36, 15, 80, 81, 24, 96, 34, 3, 48, 49, 50]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [17, 26, 5]
    Fragment all atoms: [17, 84, 85, 38, 26, 98, 36, 5, 54, 55, 56]

  • C9H19O4
    Fragment probability: 0.69
    Fragment mass: 191.24400000000006
    Fragment main chain atoms: [17, 26, 36, 15, 24, 34, 12, 11, 32, 10]
    Fragment all atoms: [17, 84, 85, 38, 26, 98, 5, 54, 55, 56, 36, 15, 80, 81, 24, 96, 3, 48, 49, 50, 34, 12, 74, 75, 11, 72, 73, 32, 10, 69, 70, 71]

  • C10H20O4
    Fragment probability: 0.70
    Fragment mass: 233.28060000000002
    Fragment main chain atoms: [18, 27, 39, 20, 29, 41, 21, 30, 40, 19]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [18, 27, 39, 20]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [18, 27, 39, 20, 29, 41, 21]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [18, 27, 6]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 39, 6, 57, 58, 59]

  • C12H24O5
    Fragment probability: 0.71
    Fragment mass: 248.31500000000003
    Fragment main chain atoms: [18, 27, 39, 20, 29, 41, 21, 30, 40, 19, 28, 7]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 38, 7, 60, 61, 62]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [18, 27, 39, 20, 29, 8]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 41, 8, 63, 64, 65]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [18, 27, 39, 20, 29, 41, 21, 30, 9]
    Fragment all atoms: [18, 86, 87, 37, 27, 99, 6, 57, 58, 59, 39, 20, 90, 91, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 40, 9, 66, 67, 68]

  • C7H14O3
    Fragment probability: 0.71
    Fragment mass: 175.20170000000005
    Fragment main chain atoms: [19, 40, 30, 21, 41, 29, 20]
    Fragment all atoms: [19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41, 29, 101, 8, 63, 64, 65, 20, 90, 91, 39]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [19, 40, 30, 21]
    Fragment all atoms: [19, 88, 89, 40, 30, 102, 9, 66, 67, 68, 21, 92, 93, 41]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [19, 28, 38, 17, 26, 36, 15, 24, 3]
    Fragment all atoms: [19, 88, 89, 40, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 5, 54, 55, 56, 36, 15, 80, 81, 24, 96, 34, 3, 48, 49, 50]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [19, 28, 38, 17, 26, 5]
    Fragment all atoms: [19, 88, 89, 40, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 36, 5, 54, 55, 56]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [19, 28, 7]
    Fragment all atoms: [19, 88, 89, 40, 28, 100, 38, 7, 60, 61, 62]

  • C12H25O5
    Fragment probability: 0.69
    Fragment mass: 249.32290000000003
    Fragment main chain atoms: [19, 28, 38, 17, 26, 36, 15, 24, 34, 12, 11, 32, 10]
    Fragment all atoms: [19, 88, 89, 40, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 5, 54, 55, 56, 36, 15, 80, 81, 24, 96, 3, 48, 49, 50, 34, 12, 74, 75, 11, 72, 73, 32, 10, 69, 70, 71]

  • C4H8O2
    Fragment probability: 0.75
    Fragment mass: 117.1228
    Fragment main chain atoms: [20, 29, 41, 21]
    Fragment all atoms: [20, 90, 91, 39, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93]

  • C12H24O5
    Fragment probability: 0.71
    Fragment mass: 248.31500000000003
    Fragment main chain atoms: [20, 29, 41, 21, 30, 40, 19, 28, 38, 17, 26, 5]
    Fragment all atoms: [20, 90, 91, 39, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 36, 5, 54, 55, 56]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [20, 29, 41, 21, 30, 40, 19, 28, 7]
    Fragment all atoms: [20, 90, 91, 39, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 38, 7, 60, 61, 62]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [20, 29, 8]
    Fragment all atoms: [20, 90, 91, 39, 29, 101, 41, 8, 63, 64, 65]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [20, 29, 41, 21, 30, 9]
    Fragment all atoms: [20, 90, 91, 39, 29, 101, 8, 63, 64, 65, 41, 21, 92, 93, 30, 102, 40, 9, 66, 67, 68]

  • C12H24O5
    Fragment probability: 0.71
    Fragment mass: 248.31500000000003
    Fragment main chain atoms: [21, 30, 40, 19, 28, 38, 17, 26, 36, 15, 24, 3]
    Fragment all atoms: [21, 92, 93, 41, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 5, 54, 55, 56, 36, 15, 80, 81, 24, 96, 34, 3, 48, 49, 50]

  • C9H18O4
    Fragment probability: 0.72
    Fragment mass: 190.23610000000005
    Fragment main chain atoms: [21, 30, 40, 19, 28, 38, 17, 26, 5]
    Fragment all atoms: [21, 92, 93, 41, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 7, 60, 61, 62, 38, 17, 84, 85, 26, 98, 36, 5, 54, 55, 56]

  • C6H12O3
    Fragment probability: 0.75
    Fragment mass: 132.1572
    Fragment main chain atoms: [21, 30, 40, 19, 28, 7]
    Fragment all atoms: [21, 92, 93, 41, 30, 102, 9, 66, 67, 68, 40, 19, 88, 89, 28, 100, 38, 7, 60, 61, 62]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [21, 30, 9]
    Fragment all atoms: [21, 92, 93, 41, 30, 102, 40, 9, 66, 67, 68]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
JEF3GWO
1NGX
5D75
5OSW
3HFR
6A9T
6N5X
5HOY
2W3X
5HOX
4D59
5FV8
3U91
4MQW
4PF4ZL4
2NV4OXN
4OXK
5LU3
EMN3KT0
ZPG2H2I
3Q6I
3V1U
4FW8
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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).