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: B4X
File name: alatis_output_compound.sdf

Formula: C82H132O42S4
Compound mass: 1918.1550000000068
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.64

List of identified carbohydrate fragments:

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [3, 5, 99, 7]
    Fragment all atoms: [3, 135, 136, 97, 5, 139, 140, 99, 7, 143, 144, 9, 147, 148, 101]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [3, 5, 99, 7, 9, 101, 11]
    Fragment all atoms: [3, 135, 136, 97, 5, 139, 140, 99, 7, 143, 144, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [3, 5, 99, 7, 9, 101, 11, 13, 103, 15]
    Fragment all atoms: [3, 135, 136, 97, 5, 139, 140, 99, 7, 143, 144, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [3, 5, 99, 7, 9, 101, 11, 13, 103, 15, 17, 105, 19]
    Fragment all atoms: [3, 135, 136, 97, 5, 139, 140, 99, 7, 143, 144, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [3, 5, 99, 7, 9, 101, 11, 13, 103, 15, 17, 105, 19, 21, 107, 23, 25]
    Fragment all atoms: [3, 135, 136, 97, 5, 139, 140, 99, 7, 143, 144, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [3, 97, 1]
    Fragment all atoms: [3, 135, 136, 5, 139, 140, 99, 97, 1, 129, 130, 131]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [4, 6, 100, 8]
    Fragment all atoms: [4, 137, 138, 98, 6, 141, 142, 100, 8, 145, 146, 10, 149, 150, 102]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [4, 6, 100, 8, 10, 102, 12]
    Fragment all atoms: [4, 137, 138, 98, 6, 141, 142, 100, 8, 145, 146, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [4, 6, 100, 8, 10, 102, 12, 14, 104, 16]
    Fragment all atoms: [4, 137, 138, 98, 6, 141, 142, 100, 8, 145, 146, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [4, 6, 100, 8, 10, 102, 12, 14, 104, 16, 18, 106, 20]
    Fragment all atoms: [4, 137, 138, 98, 6, 141, 142, 100, 8, 145, 146, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [4, 6, 100, 8, 10, 102, 12, 14, 104, 16, 18, 106, 20, 22, 108, 24, 26]
    Fragment all atoms: [4, 137, 138, 98, 6, 141, 142, 100, 8, 145, 146, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [4, 98, 2]
    Fragment all atoms: [4, 137, 138, 6, 141, 142, 100, 98, 2, 132, 133, 134]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [7, 9, 101, 11]
    Fragment all atoms: [7, 143, 144, 99, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [7, 9, 101, 11, 13, 103, 15]
    Fragment all atoms: [7, 143, 144, 99, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [7, 9, 101, 11, 13, 103, 15, 17, 105, 19]
    Fragment all atoms: [7, 143, 144, 99, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [7, 9, 101, 11, 13, 103, 15, 17, 105, 19, 21, 107, 23]
    Fragment all atoms: [7, 143, 144, 99, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [7, 9, 101, 11, 13, 103, 15, 17, 105, 19, 21, 107, 23, 25, 109, 27, 29]
    Fragment all atoms: [7, 143, 144, 99, 9, 147, 148, 101, 11, 151, 152, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111]

  • C5H11O3
    Fragment probability: 0.75
    Fragment mass: 119.1386
    Fragment main chain atoms: [7, 99, 5, 3, 97, 1]
    Fragment all atoms: [7, 143, 144, 9, 147, 148, 101, 99, 5, 139, 140, 3, 135, 136, 97, 1, 129, 130, 131]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [8, 10, 102, 12]
    Fragment all atoms: [8, 145, 146, 100, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [8, 10, 102, 12, 14, 104, 16]
    Fragment all atoms: [8, 145, 146, 100, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [8, 10, 102, 12, 14, 104, 16, 18, 106, 20]
    Fragment all atoms: [8, 145, 146, 100, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [8, 10, 102, 12, 14, 104, 16, 18, 106, 20, 22, 108, 24]
    Fragment all atoms: [8, 145, 146, 100, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [8, 10, 102, 12, 14, 104, 16, 18, 106, 20, 22, 108, 24, 26, 110, 28, 30]
    Fragment all atoms: [8, 145, 146, 100, 10, 149, 150, 102, 12, 153, 154, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112]

  • C5H11O3
    Fragment probability: 0.75
    Fragment mass: 119.1386
    Fragment main chain atoms: [8, 100, 6, 4, 98, 2]
    Fragment all atoms: [8, 145, 146, 10, 149, 150, 102, 100, 6, 141, 142, 4, 137, 138, 98, 2, 132, 133, 134]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [11, 13, 103, 15]
    Fragment all atoms: [11, 151, 152, 101, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [11, 13, 103, 15, 17, 105, 19]
    Fragment all atoms: [11, 151, 152, 101, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [11, 13, 103, 15, 17, 105, 19, 21, 107, 23]
    Fragment all atoms: [11, 151, 152, 101, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [11, 13, 103, 15, 17, 105, 19, 21, 107, 23, 25, 109, 27]
    Fragment all atoms: [11, 151, 152, 101, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [11, 13, 103, 15, 17, 105, 19, 21, 107, 23, 25, 109, 27, 29, 111, 31, 33]
    Fragment all atoms: [11, 151, 152, 101, 13, 155, 156, 103, 15, 159, 160, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113]

  • C7H15O4
    Fragment probability: 0.75
    Fragment mass: 163.191
    Fragment main chain atoms: [11, 101, 9, 7, 99, 5, 3, 97, 1]
    Fragment all atoms: [11, 151, 152, 13, 155, 156, 103, 101, 9, 147, 148, 7, 143, 144, 99, 5, 139, 140, 3, 135, 136, 97, 1, 129, 130, 131]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [12, 14, 104, 16]
    Fragment all atoms: [12, 153, 154, 102, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [12, 14, 104, 16, 18, 106, 20]
    Fragment all atoms: [12, 153, 154, 102, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [12, 14, 104, 16, 18, 106, 20, 22, 108, 24]
    Fragment all atoms: [12, 153, 154, 102, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [12, 14, 104, 16, 18, 106, 20, 22, 108, 24, 26, 110, 28]
    Fragment all atoms: [12, 153, 154, 102, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [12, 14, 104, 16, 18, 106, 20, 22, 108, 24, 26, 110, 28, 30, 112, 32, 34]
    Fragment all atoms: [12, 153, 154, 102, 14, 157, 158, 104, 16, 161, 162, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114]

  • C7H15O4
    Fragment probability: 0.75
    Fragment mass: 163.191
    Fragment main chain atoms: [12, 102, 10, 8, 100, 6, 4, 98, 2]
    Fragment all atoms: [12, 153, 154, 14, 157, 158, 104, 102, 10, 149, 150, 8, 145, 146, 100, 6, 141, 142, 4, 137, 138, 98, 2, 132, 133, 134]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [15, 17, 105, 19]
    Fragment all atoms: [15, 159, 160, 103, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [15, 17, 105, 19, 21, 107, 23]
    Fragment all atoms: [15, 159, 160, 103, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [15, 17, 105, 19, 21, 107, 23, 25, 109, 27]
    Fragment all atoms: [15, 159, 160, 103, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [15, 17, 105, 19, 21, 107, 23, 25, 109, 27, 29, 111, 31]
    Fragment all atoms: [15, 159, 160, 103, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [15, 17, 105, 19, 21, 107, 23, 25, 109, 27, 29, 111, 31, 33, 113, 35, 37]
    Fragment all atoms: [15, 159, 160, 103, 17, 163, 164, 105, 19, 167, 168, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115]

  • C9H19O5
    Fragment probability: 0.75
    Fragment mass: 207.24340000000004
    Fragment main chain atoms: [15, 103, 13, 11, 101, 9, 7, 99, 5, 3, 97, 1]
    Fragment all atoms: [15, 159, 160, 17, 163, 164, 105, 103, 13, 155, 156, 11, 151, 152, 101, 9, 147, 148, 7, 143, 144, 99, 5, 139, 140, 3, 135, 136, 97, 1, 129, 130, 131]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [16, 18, 106, 20]
    Fragment all atoms: [16, 161, 162, 104, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [16, 18, 106, 20, 22, 108, 24]
    Fragment all atoms: [16, 161, 162, 104, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [16, 18, 106, 20, 22, 108, 24, 26, 110, 28]
    Fragment all atoms: [16, 161, 162, 104, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [16, 18, 106, 20, 22, 108, 24, 26, 110, 28, 30, 112, 32]
    Fragment all atoms: [16, 161, 162, 104, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [16, 18, 106, 20, 22, 108, 24, 26, 110, 28, 30, 112, 32, 34, 114, 36, 38]
    Fragment all atoms: [16, 161, 162, 104, 18, 165, 166, 106, 20, 169, 170, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116]

  • C9H19O5
    Fragment probability: 0.75
    Fragment mass: 207.24340000000004
    Fragment main chain atoms: [16, 104, 14, 12, 102, 10, 8, 100, 6, 4, 98, 2]
    Fragment all atoms: [16, 161, 162, 18, 165, 166, 106, 104, 14, 157, 158, 12, 153, 154, 102, 10, 149, 150, 8, 145, 146, 100, 6, 141, 142, 4, 137, 138, 98, 2, 132, 133, 134]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [19, 21, 107, 23]
    Fragment all atoms: [19, 167, 168, 105, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [19, 21, 107, 23, 25, 109, 27]
    Fragment all atoms: [19, 167, 168, 105, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [19, 21, 107, 23, 25, 109, 27, 29, 111, 31]
    Fragment all atoms: [19, 167, 168, 105, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [19, 21, 107, 23, 25, 109, 27, 29, 111, 31, 33, 113, 35]
    Fragment all atoms: [19, 167, 168, 105, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [19, 21, 107, 23, 25, 109, 27, 29, 111, 31, 33, 113, 35, 37, 115, 39, 41]
    Fragment all atoms: [19, 167, 168, 105, 21, 171, 172, 107, 23, 175, 176, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [20, 22, 108, 24]
    Fragment all atoms: [20, 169, 170, 106, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [20, 22, 108, 24, 26, 110, 28]
    Fragment all atoms: [20, 169, 170, 106, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [20, 22, 108, 24, 26, 110, 28, 30, 112, 32]
    Fragment all atoms: [20, 169, 170, 106, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [20, 22, 108, 24, 26, 110, 28, 30, 112, 32, 34, 114, 36]
    Fragment all atoms: [20, 169, 170, 106, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [20, 22, 108, 24, 26, 110, 28, 30, 112, 32, 34, 114, 36, 38, 116, 40, 42]
    Fragment all atoms: [20, 169, 170, 106, 22, 173, 174, 108, 24, 177, 178, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [23, 25, 109, 27]
    Fragment all atoms: [23, 175, 176, 107, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [23, 25, 109, 27, 29, 111, 31]
    Fragment all atoms: [23, 175, 176, 107, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [23, 25, 109, 27, 29, 111, 31, 33, 113, 35]
    Fragment all atoms: [23, 175, 176, 107, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [23, 25, 109, 27, 29, 111, 31, 33, 113, 35, 37, 115, 39]
    Fragment all atoms: [23, 175, 176, 107, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [23, 25, 109, 27, 29, 111, 31, 33, 113, 35, 37, 115, 39, 41, 117, 43, 45]
    Fragment all atoms: [23, 175, 176, 107, 25, 179, 180, 109, 27, 183, 184, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [24, 26, 110, 28]
    Fragment all atoms: [24, 177, 178, 108, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [24, 26, 110, 28, 30, 112, 32]
    Fragment all atoms: [24, 177, 178, 108, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [24, 26, 110, 28, 30, 112, 32, 34, 114, 36]
    Fragment all atoms: [24, 177, 178, 108, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [24, 26, 110, 28, 30, 112, 32, 34, 114, 36, 38, 116, 40]
    Fragment all atoms: [24, 177, 178, 108, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [24, 26, 110, 28, 30, 112, 32, 34, 114, 36, 38, 116, 40, 42, 118, 44, 46]
    Fragment all atoms: [24, 177, 178, 108, 26, 181, 182, 110, 28, 185, 186, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [27, 29, 111, 31]
    Fragment all atoms: [27, 183, 184, 109, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [27, 29, 111, 31, 33, 113, 35]
    Fragment all atoms: [27, 183, 184, 109, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [27, 29, 111, 31, 33, 113, 35, 37, 115, 39]
    Fragment all atoms: [27, 183, 184, 109, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [27, 29, 111, 31, 33, 113, 35, 37, 115, 39, 41, 117, 43]
    Fragment all atoms: [27, 183, 184, 109, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [27, 29, 111, 31, 33, 113, 35, 37, 115, 39, 41, 117, 43, 45, 119, 47, 49]
    Fragment all atoms: [27, 183, 184, 109, 29, 187, 188, 111, 31, 191, 192, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [28, 30, 112, 32]
    Fragment all atoms: [28, 185, 186, 110, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [28, 30, 112, 32, 34, 114, 36]
    Fragment all atoms: [28, 185, 186, 110, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [28, 30, 112, 32, 34, 114, 36, 38, 116, 40]
    Fragment all atoms: [28, 185, 186, 110, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [28, 30, 112, 32, 34, 114, 36, 38, 116, 40, 42, 118, 44]
    Fragment all atoms: [28, 185, 186, 110, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [28, 30, 112, 32, 34, 114, 36, 38, 116, 40, 42, 118, 44, 46, 120, 48, 50]
    Fragment all atoms: [28, 185, 186, 110, 30, 189, 190, 112, 32, 193, 194, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [31, 33, 113, 35]
    Fragment all atoms: [31, 191, 192, 111, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [31, 33, 113, 35, 37, 115, 39]
    Fragment all atoms: [31, 191, 192, 111, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [31, 33, 113, 35, 37, 115, 39, 41, 117, 43]
    Fragment all atoms: [31, 191, 192, 111, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [31, 33, 113, 35, 37, 115, 39, 41, 117, 43, 45, 119, 47]
    Fragment all atoms: [31, 191, 192, 111, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [31, 33, 113, 35, 37, 115, 39, 41, 117, 43, 45, 119, 47, 49, 121, 51, 53]
    Fragment all atoms: [31, 191, 192, 111, 33, 195, 196, 113, 35, 199, 200, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121, 51, 231, 232, 53, 235, 236, 123]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [32, 34, 114, 36]
    Fragment all atoms: [32, 193, 194, 112, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [32, 34, 114, 36, 38, 116, 40]
    Fragment all atoms: [32, 193, 194, 112, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [32, 34, 114, 36, 38, 116, 40, 42, 118, 44]
    Fragment all atoms: [32, 193, 194, 112, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [32, 34, 114, 36, 38, 116, 40, 42, 118, 44, 46, 120, 48]
    Fragment all atoms: [32, 193, 194, 112, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [32, 34, 114, 36, 38, 116, 40, 42, 118, 44, 46, 120, 48, 50, 122, 52, 54]
    Fragment all atoms: [32, 193, 194, 112, 34, 197, 198, 114, 36, 201, 202, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122, 52, 233, 234, 54, 237, 238, 124]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [35, 37, 115, 39]
    Fragment all atoms: [35, 199, 200, 113, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [35, 37, 115, 39, 41, 117, 43]
    Fragment all atoms: [35, 199, 200, 113, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [35, 37, 115, 39, 41, 117, 43, 45, 119, 47]
    Fragment all atoms: [35, 199, 200, 113, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [35, 37, 115, 39, 41, 117, 43, 45, 119, 47, 49, 121, 51]
    Fragment all atoms: [35, 199, 200, 113, 37, 203, 204, 115, 39, 207, 208, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121, 51, 231, 232, 53, 235, 236, 123]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [36, 38, 116, 40]
    Fragment all atoms: [36, 201, 202, 114, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [36, 38, 116, 40, 42, 118, 44]
    Fragment all atoms: [36, 201, 202, 114, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [36, 38, 116, 40, 42, 118, 44, 46, 120, 48]
    Fragment all atoms: [36, 201, 202, 114, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [36, 38, 116, 40, 42, 118, 44, 46, 120, 48, 50, 122, 52]
    Fragment all atoms: [36, 201, 202, 114, 38, 205, 206, 116, 40, 209, 210, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122, 52, 233, 234, 54, 237, 238, 124]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [39, 41, 117, 43]
    Fragment all atoms: [39, 207, 208, 115, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [39, 41, 117, 43, 45, 119, 47]
    Fragment all atoms: [39, 207, 208, 115, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [39, 41, 117, 43, 45, 119, 47, 49, 121, 51]
    Fragment all atoms: [39, 207, 208, 115, 41, 211, 212, 117, 43, 215, 216, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121, 51, 231, 232, 53, 235, 236, 123]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [40, 42, 118, 44]
    Fragment all atoms: [40, 209, 210, 116, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [40, 42, 118, 44, 46, 120, 48]
    Fragment all atoms: [40, 209, 210, 116, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [40, 42, 118, 44, 46, 120, 48, 50, 122, 52]
    Fragment all atoms: [40, 209, 210, 116, 42, 213, 214, 118, 44, 217, 218, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122, 52, 233, 234, 54, 237, 238, 124]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [43, 45, 119, 47]
    Fragment all atoms: [43, 215, 216, 117, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [43, 45, 119, 47, 49, 121, 51]
    Fragment all atoms: [43, 215, 216, 117, 45, 219, 220, 119, 47, 223, 224, 49, 227, 228, 121, 51, 231, 232, 53, 235, 236, 123]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [44, 46, 120, 48]
    Fragment all atoms: [44, 217, 218, 118, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [44, 46, 120, 48, 50, 122, 52]
    Fragment all atoms: [44, 217, 218, 118, 46, 221, 222, 120, 48, 225, 226, 50, 229, 230, 122, 52, 233, 234, 54, 237, 238, 124]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [47, 49, 121, 51]
    Fragment all atoms: [47, 223, 224, 119, 49, 227, 228, 121, 51, 231, 232, 53, 235, 236, 123]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [48, 50, 122, 52]
    Fragment all atoms: [48, 225, 226, 120, 50, 229, 230, 122, 52, 233, 234, 54, 237, 238, 124]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
B4T6EGY
B4X6EGZ
T3Y6GL5
4YE1
4PRU
4N0K
4PRQ
4N0J
3TYI
6HA4
FWQ6HAH
6RGI
FWT6HAJ
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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).