Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
Home
Process a structure file
Publication files:

Submission ID: DKH
File name: alatis_output_compound.sdf

Formula: C76H120N18O27S2
Compound mass: 1781.9956000000059
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.88
  • Compound probability: 0.46

List of identified carbohydrate fragments:

  • C5H8O2
    Fragment probability: 0.60
    Fragment mass: 88.10479999999998
    Fragment main chain atoms: [14, 105, 15]
    Fragment all atoms: [14, 152, 153, 12, 148, 149, 70, 105, 15, 154, 155, 16, 156, 157, 106]

  • C7H12O3
    Fragment probability: 0.64
    Fragment mass: 132.1572
    Fragment main chain atoms: [14, 105, 15, 16, 106, 17]
    Fragment all atoms: [14, 152, 153, 12, 148, 149, 70, 105, 15, 154, 155, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107]

  • C9H16O4
    Fragment probability: 0.67
    Fragment mass: 176.2096
    Fragment main chain atoms: [14, 105, 15, 16, 106, 17, 18, 107, 19]
    Fragment all atoms: [14, 152, 153, 12, 148, 149, 70, 105, 15, 154, 155, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108]

  • C11H20O5
    Fragment probability: 0.68
    Fragment mass: 220.26200000000003
    Fragment main chain atoms: [14, 105, 15, 16, 106, 17, 18, 107, 19, 20, 108, 21]
    Fragment all atoms: [14, 152, 153, 12, 148, 149, 70, 105, 15, 154, 155, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [15, 16, 106, 17]
    Fragment all atoms: [15, 154, 155, 105, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [15, 16, 106, 17, 18, 107, 19]
    Fragment all atoms: [15, 154, 155, 105, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [15, 16, 106, 17, 18, 107, 19, 20, 108, 21]
    Fragment all atoms: [15, 154, 155, 105, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [15, 16, 106, 17, 18, 107, 19, 20, 108, 21, 22, 109, 23]
    Fragment all atoms: [15, 154, 155, 105, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [15, 16, 106, 17, 18, 107, 19, 20, 108, 21, 22, 109, 23, 24, 110, 25, 26]
    Fragment all atoms: [15, 154, 155, 105, 16, 156, 157, 106, 17, 158, 159, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [17, 18, 107, 19]
    Fragment all atoms: [17, 158, 159, 106, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [17, 18, 107, 19, 20, 108, 21]
    Fragment all atoms: [17, 158, 159, 106, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [17, 18, 107, 19, 20, 108, 21, 22, 109, 23]
    Fragment all atoms: [17, 158, 159, 106, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [17, 18, 107, 19, 20, 108, 21, 22, 109, 23, 24, 110, 25]
    Fragment all atoms: [17, 158, 159, 106, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [17, 18, 107, 19, 20, 108, 21, 22, 109, 23, 24, 110, 25, 26, 111, 27, 28]
    Fragment all atoms: [17, 158, 159, 106, 18, 160, 161, 107, 19, 162, 163, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [19, 20, 108, 21]
    Fragment all atoms: [19, 162, 163, 107, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [19, 20, 108, 21, 22, 109, 23]
    Fragment all atoms: [19, 162, 163, 107, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [19, 20, 108, 21, 22, 109, 23, 24, 110, 25]
    Fragment all atoms: [19, 162, 163, 107, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [19, 20, 108, 21, 22, 109, 23, 24, 110, 25, 26, 111, 27]
    Fragment all atoms: [19, 162, 163, 107, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [19, 20, 108, 21, 22, 109, 23, 24, 110, 25, 26, 111, 27, 28, 112, 29, 30]
    Fragment all atoms: [19, 162, 163, 107, 20, 164, 165, 108, 21, 166, 167, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [21, 22, 109, 23]
    Fragment all atoms: [21, 166, 167, 108, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [21, 22, 109, 23, 24, 110, 25]
    Fragment all atoms: [21, 166, 167, 108, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [21, 22, 109, 23, 24, 110, 25, 26, 111, 27]
    Fragment all atoms: [21, 166, 167, 108, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [21, 22, 109, 23, 24, 110, 25, 26, 111, 27, 28, 112, 29]
    Fragment all atoms: [21, 166, 167, 108, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [21, 22, 109, 23, 24, 110, 25, 26, 111, 27, 28, 112, 29, 30, 113, 31, 32]
    Fragment all atoms: [21, 166, 167, 108, 22, 168, 169, 109, 23, 170, 171, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [23, 24, 110, 25]
    Fragment all atoms: [23, 170, 171, 109, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [23, 24, 110, 25, 26, 111, 27]
    Fragment all atoms: [23, 170, 171, 109, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [23, 24, 110, 25, 26, 111, 27, 28, 112, 29]
    Fragment all atoms: [23, 170, 171, 109, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [23, 24, 110, 25, 26, 111, 27, 28, 112, 29, 30, 113, 31]
    Fragment all atoms: [23, 170, 171, 109, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [23, 24, 110, 25, 26, 111, 27, 28, 112, 29, 30, 113, 31, 32, 114, 33, 34]
    Fragment all atoms: [23, 170, 171, 109, 24, 172, 173, 110, 25, 174, 175, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [25, 26, 111, 27]
    Fragment all atoms: [25, 174, 175, 110, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [25, 26, 111, 27, 28, 112, 29]
    Fragment all atoms: [25, 174, 175, 110, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [25, 26, 111, 27, 28, 112, 29, 30, 113, 31]
    Fragment all atoms: [25, 174, 175, 110, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [25, 26, 111, 27, 28, 112, 29, 30, 113, 31, 32, 114, 33]
    Fragment all atoms: [25, 174, 175, 110, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [25, 26, 111, 27, 28, 112, 29, 30, 113, 31, 32, 114, 33, 34, 115, 35, 36]
    Fragment all atoms: [25, 174, 175, 110, 26, 176, 177, 111, 27, 178, 179, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [27, 28, 112, 29]
    Fragment all atoms: [27, 178, 179, 111, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [27, 28, 112, 29, 30, 113, 31]
    Fragment all atoms: [27, 178, 179, 111, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [27, 28, 112, 29, 30, 113, 31, 32, 114, 33]
    Fragment all atoms: [27, 178, 179, 111, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [27, 28, 112, 29, 30, 113, 31, 32, 114, 33, 34, 115, 35]
    Fragment all atoms: [27, 178, 179, 111, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [27, 28, 112, 29, 30, 113, 31, 32, 114, 33, 34, 115, 35, 36, 116, 37, 38]
    Fragment all atoms: [27, 178, 179, 111, 28, 180, 181, 112, 29, 182, 183, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [29, 30, 113, 31]
    Fragment all atoms: [29, 182, 183, 112, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [29, 30, 113, 31, 32, 114, 33]
    Fragment all atoms: [29, 182, 183, 112, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [29, 30, 113, 31, 32, 114, 33, 34, 115, 35]
    Fragment all atoms: [29, 182, 183, 112, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [29, 30, 113, 31, 32, 114, 33, 34, 115, 35, 36, 116, 37]
    Fragment all atoms: [29, 182, 183, 112, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [29, 30, 113, 31, 32, 114, 33, 34, 115, 35, 36, 116, 37, 38, 117, 39, 40]
    Fragment all atoms: [29, 182, 183, 112, 30, 184, 185, 113, 31, 186, 187, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [31, 32, 114, 33]
    Fragment all atoms: [31, 186, 187, 113, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [31, 32, 114, 33, 34, 115, 35]
    Fragment all atoms: [31, 186, 187, 113, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [31, 32, 114, 33, 34, 115, 35, 36, 116, 37]
    Fragment all atoms: [31, 186, 187, 113, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [31, 32, 114, 33, 34, 115, 35, 36, 116, 37, 38, 117, 39]
    Fragment all atoms: [31, 186, 187, 113, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [31, 32, 114, 33, 34, 115, 35, 36, 116, 37, 38, 117, 39, 40, 118, 41, 42]
    Fragment all atoms: [31, 186, 187, 113, 32, 188, 189, 114, 33, 190, 191, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [33, 34, 115, 35]
    Fragment all atoms: [33, 190, 191, 114, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [33, 34, 115, 35, 36, 116, 37]
    Fragment all atoms: [33, 190, 191, 114, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [33, 34, 115, 35, 36, 116, 37, 38, 117, 39]
    Fragment all atoms: [33, 190, 191, 114, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [33, 34, 115, 35, 36, 116, 37, 38, 117, 39, 40, 118, 41]
    Fragment all atoms: [33, 190, 191, 114, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [33, 34, 115, 35, 36, 116, 37, 38, 117, 39, 40, 118, 41, 42, 119, 43, 44]
    Fragment all atoms: [33, 190, 191, 114, 34, 192, 193, 115, 35, 194, 195, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [35, 36, 116, 37]
    Fragment all atoms: [35, 194, 195, 115, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [35, 36, 116, 37, 38, 117, 39]
    Fragment all atoms: [35, 194, 195, 115, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [35, 36, 116, 37, 38, 117, 39, 40, 118, 41]
    Fragment all atoms: [35, 194, 195, 115, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [35, 36, 116, 37, 38, 117, 39, 40, 118, 41, 42, 119, 43]
    Fragment all atoms: [35, 194, 195, 115, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120]

  • C12H24O7
    Fragment probability: 0.79
    Fragment mass: 280.31380000000007
    Fragment main chain atoms: [35, 36, 116, 37, 38, 117, 39, 40, 118, 41, 42, 119, 43, 44, 120, 45, 46]
    Fragment all atoms: [35, 194, 195, 115, 36, 196, 197, 116, 37, 198, 199, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [37, 38, 117, 39]
    Fragment all atoms: [37, 198, 199, 116, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [37, 38, 117, 39, 40, 118, 41]
    Fragment all atoms: [37, 198, 199, 116, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [37, 38, 117, 39, 40, 118, 41, 42, 119, 43]
    Fragment all atoms: [37, 198, 199, 116, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120]

  • C10H20O6
    Fragment probability: 0.80
    Fragment mass: 236.26140000000007
    Fragment main chain atoms: [37, 38, 117, 39, 40, 118, 41, 42, 119, 43, 44, 120, 45]
    Fragment all atoms: [37, 198, 199, 116, 38, 200, 201, 117, 39, 202, 203, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [39, 40, 118, 41]
    Fragment all atoms: [39, 202, 203, 117, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [39, 40, 118, 41, 42, 119, 43]
    Fragment all atoms: [39, 202, 203, 117, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120]

  • C8H16O5
    Fragment probability: 0.81
    Fragment mass: 192.20900000000003
    Fragment main chain atoms: [39, 40, 118, 41, 42, 119, 43, 44, 120, 45]
    Fragment all atoms: [39, 202, 203, 117, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121]

  • C10H18N1O6
    Fragment probability: 0.71
    Fragment mass: 234.24560000000005
    Fragment main chain atoms: [39, 40, 118, 41, 42, 119, 43, 44, 120, 45, 46, 121, 54]
    Fragment all atoms: [39, 202, 203, 117, 40, 204, 205, 118, 41, 206, 207, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121, 54, 228, 229, 72, 98, 84]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [41, 42, 119, 43]
    Fragment all atoms: [41, 206, 207, 118, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120]

  • C6H12O4
    Fragment probability: 0.83
    Fragment mass: 148.1566
    Fragment main chain atoms: [41, 42, 119, 43, 44, 120, 45]
    Fragment all atoms: [41, 206, 207, 118, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121]

  • C8H14N1O5
    Fragment probability: 0.71
    Fragment mass: 190.19320000000002
    Fragment main chain atoms: [41, 42, 119, 43, 44, 120, 45, 46, 121, 54]
    Fragment all atoms: [41, 206, 207, 118, 42, 208, 209, 119, 43, 210, 211, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121, 54, 228, 229, 72, 98, 84]

  • C4H8O3
    Fragment probability: 0.88
    Fragment mass: 104.10419999999999
    Fragment main chain atoms: [43, 44, 120, 45]
    Fragment all atoms: [43, 210, 211, 119, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121]

  • C6H10N1O4
    Fragment probability: 0.69
    Fragment mass: 146.14079999999998
    Fragment main chain atoms: [43, 44, 120, 45, 46, 121, 54]
    Fragment all atoms: [43, 210, 211, 119, 44, 212, 213, 120, 45, 214, 215, 46, 216, 217, 121, 54, 228, 229, 72, 98, 84]

  • C4H6N1O3
    Fragment probability: 0.67
    Fragment mass: 102.0884
    Fragment main chain atoms: [45, 46, 121, 54]
    Fragment all atoms: [45, 214, 215, 120, 46, 216, 217, 121, 54, 228, 229, 72, 98, 84]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
DKH6FIC
BMF5FEA
5TCK
5C7N
5U9N
5IGL
6NIM
5IGM
5C4Q
5CZG
5IGK
Y1Z4NQM
4NQN
FX86HAY
9EM5VLR
Flag Counter

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).