KEGG   COMPOUND: C19307Help
Entry
C19307                      Compound                               

Name
Trypan Blue
Formula
C34H24N6O14S4. 4Na
Exact mass
959.9824
Mol weight
960.8052
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C19307  Trypan Blue
BRITE hierarchy
Other DBs
CAS: 
72-57-1
PubChem: 
ChEBI: 
LinkDB All DBs
KCF data Show

ATOM        62
            1   C8x C    16.8161  -19.1427
            2   C8y C    16.8161  -20.5450
            3   C8x C    18.0304  -21.2461
            4   C8y C    19.2449  -20.5450
            5   C8y C    19.2449  -19.1427
            6   C8y C    18.0304  -18.4416
            7   C8x C    20.4592  -21.2461
            8   C8y C    21.6736  -20.5450
            9   C8y C    21.6736  -19.1427
            10  C8y C    20.4592  -18.4416
            11  N2b N    22.8682  -18.4416
            12  O1a O    20.4592  -17.0394
            13  S4a S    22.8731  -21.2376
            14  O1d O    24.0874  -21.9387 #-
            15  O1d O    22.1618  -22.4702
            16  O1d O    23.5634  -20.0415
            17  N1a N    18.0304  -17.0396
            18  S4a S    15.6017  -21.2461
            19  O1d O    14.3873  -21.9472 #-
            20  O1d O    14.7944  -20.1157
            21  O1d O    16.4242  -22.3978
            22  N2b N    24.0704  -19.1245
            23  C8y C    25.2475  -18.4339
            24  C8x C    26.4565  -19.1207
            25  C8x C    27.6659  -18.4112
            26  C8y C    27.6562  -17.0089
            27  C8x C    26.4472  -16.3221
            28  C8y C    25.2378  -17.0316
            29  C8y C    28.8721  -16.2954
            30  C8x C    30.0822  -16.9824
            31  C8x C    31.2914  -16.2724
            32  C8y C    31.2813  -14.8702
            33  C8y C    30.0712  -14.1832
            34  C8x C    28.8619  -14.8931
            35  C1a C    24.0157  -16.3373
            36  C1a C    30.0609  -12.7625
            37  N2b N    32.4736  -14.1647
            38  N2b N    33.6881  -14.8659
            39  C8y C    34.9024  -14.1647
            40  C8y C    36.1189  -14.8671
            41  C8y C    37.3332  -14.1659
            42  C8y C    37.3332  -12.7637
            43  C8x C    36.1167  -12.0614
            44  C8y C    34.9024  -12.7625
            45  C8y C    38.5475  -14.8671
            46  C8x C    39.7620  -14.1659
            47  C8y C    39.7620  -12.7637
            48  C8x C    38.5475  -12.0626
            49  O1a O    36.1188  -16.2679
            50  N1a N    38.5475  -16.2681
            51  S4a S    33.6901  -12.0626
            52  O1d O    32.4757  -11.3614 #-
            53  O1d O    34.3973  -10.8373
            54  O1d O    32.9954  -13.2660
            55  S4a S    40.9624  -12.0705
            56  O1d O    42.1769  -11.3694 #-
            57  O1d O    40.2508  -10.8373
            58  O1d O    41.6524  -13.2660
            59  Z   Na   12.0400  -22.3300 #+
            60  Z   Na   25.9700  -22.4700 #+
            61  Z   Na   31.0100   -9.6600 #+
            62  Z   Na   43.1200   -9.5900 #+
BOND        63
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   10  12 1
            14    8  13 1
            15   13  14 1
            16   13  15 2
            17   13  16 2
            18    6  17 1
            19    2  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2
            23   11  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   28  35 1
            39   33  36 1
            40   32  37 1
            41   37  38 2
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   39  44 1
            49   41  45 1
            50   45  46 2
            51   46  47 1
            52   47  48 2
            53   42  48 1
            54   40  49 1
            55   45  50 1
            56   44  51 1
            57   51  52 1
            58   51  53 2
            59   51  54 2
            60   47  55 1
            61   55  56 1
            62   55  57 2
            63   55  58 2

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