KEGG   COMPOUND: C19352Help
Entry
C19352                      Compound                               

Name
Brilliant blue;
Brilliant blue FCF, disodium salt;
Food blue No.1
Formula
C37H34N2O9S3. 2Na
Exact mass
792.1222
Mol weight
792.8484
Structure
Mol fileKCF fileDB search
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19352  Brilliant Blue
Pharmaceutical additives in Japan [BR:br08316]
 Coloring agent
  C19352  [102384] Food blue No.1
BRITE hierarchy
Other DBs
CAS: 3844-45-9
PubChem: 124490024
ChEBI: 82411
ChEMBL: CHEMBL3184128
LinkDB All DBs
KCF data Show

ATOM        53
            1   C8y C    19.0003  -19.2544
            2   C8x C    19.0003  -20.6493
            3   C8x C    20.2082  -21.3467
            4   C8x C    21.4163  -20.6493
            5   C8y C    21.4163  -19.2544
            6   C8x C    20.2082  -18.5570
            7   C1b C    22.6493  -18.5570
            8   N2b N    23.8573  -19.2544 #+
            9   C2y C    25.0653  -18.5570
            10  C1b C    23.8573  -20.6493
            11  C1a C    22.6682  -21.3360
            12  C2x C    26.2753  -19.2556
            13  C2x C    27.4833  -18.5581
            14  C2y C    27.4833  -17.1632
            15  C2x C    26.2733  -16.4646
            16  C2x C    25.0653  -17.1621
            17  C2c C    28.7109  -16.4542
            18  C8y C    29.9112  -17.1470
            19  C8y C    28.7106  -14.7909
            20  C8x C    29.9065  -14.1000
            21  C8x C    29.9061  -12.7052
            22  C8x C    28.6979  -12.0080
            23  C8x C    27.5020  -12.6989
            24  C8y C    27.5024  -14.0938
            25  S4a S    26.2998  -14.7886
            26  O1d O    25.0918  -15.4860 #-
            27  O1d O    27.0040  -16.0083
            28  O1d O    25.6092  -13.5926
            29  C8x C    29.9116  -18.5566
            30  C8x C    31.1198  -19.2537
            31  C8y C    32.3276  -18.5559
            32  C8x C    32.3272  -17.1462
            33  C8x C    31.1189  -16.4492
            34  N1c N    33.5293  -19.2544
            35  C1b C    34.7374  -18.5570
            36  C8y C    35.9453  -19.2544
            37  C1b C    33.5293  -20.6493
            38  C1a C    34.7205  -21.3370
            39  C8x C    35.9453  -20.6493
            40  C8x C    37.1533  -21.3467
            41  C8x C    38.3613  -20.6493
            42  C8y C    38.3613  -19.2544
            43  C8x C    37.1533  -18.5570
            44  S4a S    17.7923  -18.5570
            45  O1d O    16.5843  -17.8595 #-
            46  O1d O    17.1007  -19.7553
            47  O1d O    18.4951  -17.3393
            48  S4a S    39.5899  -18.5448
            49  O1d O    40.7979  -17.8474 #-
            50  O1d O    38.8939  -17.3395
            51  O1d O    40.2889  -19.7552
            52  Z   Na   22.9757  -14.6513 #+
            53  Z   Na   42.5737  -18.1385 #+
BOND        55
            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     5   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11   10  11 1
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17    9  16 1
            18   14  17 2
            19   17  18 1
            20   17  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   25  28 2
            31   18  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   18  33 1
            37   31  34 1
            38   34  35 1
            39   35  36 1
            40   34  37 1
            41   37  38 1
            42   36  39 2
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   36  43 1
            48    1  44 1
            49   44  45 1
            50   44  46 2
            51   44  47 2
            52   42  48 1
            53   48  49 1
            54   48  50 2
            55   48  51 2

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