KEGG   COMPOUND: C13452Help
Entry
C13452                      Compound                               

Name
Tannic acid
Formula
C76H52O46
Exact mass
1700.173
Mol weight
1701.1985
Structure
Mol fileKCF fileDB search
Remark
Same as: D01959
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C13452  Tannic acid
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Tannic acid
    D01959  Tannic acid (JP17/USP)
Pharmaceutical additives in Japan [BR:br08316]
 Flavoring substance
  D01959  [001401] Tannic acid
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01959  Tannic acid
BRITE hierarchy
Other DBs
CAS: 1401-55-4
PubChem: 586192
ChEBI: 75211
KCF data Show

ATOM        122
            1   C1y C    25.0082  -16.0019
            2   C1y C    25.0082  -17.4014
            3   O2x O    26.2212  -18.1011
            4   C1y C    27.4340  -17.4014
            5   C1y C    27.4340  -16.0019
            6   C1y C    26.2212  -15.3021
            7   O7a O    28.6469  -15.3021
            8   C7a C    29.8598  -16.0019
            9   C8y C    31.0727  -15.3021
            10  C8x C    32.2855  -16.0019
            11  C8y C    33.4985  -15.3021
            12  C8y C    33.4985  -13.9027
            13  C8y C    32.2855  -13.2029
            14  C8x C    31.0727  -13.9027
            15  O7a O    34.7113  -16.0019
            16  C7a C    35.9242  -15.3021
            17  C8y C    37.1371  -16.0019
            18  O6a O    35.9242  -13.9027
            19  C8x C    37.1371  -17.4014
            20  C8y C    38.3500  -18.1011
            21  C8y C    39.5628  -17.4014
            22  C8y C    39.5628  -16.0019
            23  C8x C    38.3500  -15.3021
            24  O1a O    38.3500  -19.5006
            25  O1a O    40.7758  -18.1011
            26  O1a O    40.7758  -15.3021
            27  O1a O    34.7113  -13.2029
            28  O1a O    32.2855  -11.8034
            29  O6a O    29.8598  -17.4014
            30  O7a O    26.2212  -13.9027
            31  C7a C    27.4340  -13.2029
            32  C8y C    27.4340  -11.8034
            33  C8x C    28.6469  -11.1037
            34  C8y C    28.6469   -9.7042
            35  C8y C    27.4340   -9.0045
            36  C8y C    26.2212   -9.7042
            37  C8x C    26.2212  -11.1037
            38  O7a O    29.8598   -9.0045
            39  C7a C    29.8598   -7.6050
            40  C8y C    31.0727   -6.9052
            41  C8x C    32.2855   -7.6050
            42  C8y C    33.4985   -6.9052
            43  C8y C    33.4985   -5.5058
            44  C8y C    32.2855   -4.8060
            45  C8x C    31.0727   -5.5058
            46  O1a O    34.7113   -4.8060
            47  O1a O    32.2855   -3.4065
            48  O1a O    34.7113   -7.6050
            49  O6a O    28.6469   -6.9052
            50  O1a O    27.4340   -7.6050
            51  O1a O    25.0082   -9.0045
            52  O6a O    28.6469  -13.9027
            53  O7a O    23.7954  -15.3021
            54  C7a C    23.7954  -13.9027
            55  C8y C    22.5825  -13.2029
            56  C8x C    22.5825  -11.8034
            57  C8y C    21.3695  -11.1037
            58  C8y C    20.1567  -11.8034
            59  C8y C    20.1567  -13.2029
            60  C8x C    21.3695  -13.9027
            61  O6a O    25.0082  -13.2029
            62  O1a O    18.9438  -13.9027
            63  O1a O    18.9438  -11.1037
            64  O7a O    21.3695   -9.7042
            65  C7a C    20.1567   -9.0045
            66  C8y C    20.1567   -7.6050
            67  C8x C    21.3695   -6.9052
            68  C8y C    21.3695   -5.5058
            69  C8y C    20.1567   -4.8060
            70  C8y C    18.9438   -5.5058
            71  C8x C    18.9438   -6.9052
            72  O6a O    18.9438   -9.7042
            73  O1a O    20.1567   -3.4065
            74  O1a O    22.5825   -4.8060
            75  O1a O    17.7309   -4.8060
            76  O7a O    23.7954  -18.1011
            77  C7a C    22.5825  -17.4014
            78  C8y C    21.3695  -18.1011
            79  C8x C    20.1567  -17.4014
            80  C8y C    18.9438  -18.1011
            81  C8y C    18.9438  -19.5006
            82  C8y C    20.1567  -20.2003
            83  C8x C    21.3695  -19.5006
            84  O7a O    17.7309  -17.4014
            85  C7a C    16.5180  -18.1011
            86  C8y C    15.3052  -17.4014
            87  C8x C    15.3052  -16.0019
            88  C8y C    14.0922  -15.3021
            89  C8y C    12.8794  -16.0019
            90  C8y C    12.8794  -17.4014
            91  C8x C    14.0922  -18.1011
            92  O1a O    17.7309  -20.2003
            93  O1a O    20.1567  -21.5998
            94  O6a O    22.5825  -16.0019
            95  O6a O    16.5180  -19.5006
            96  O1a O    11.6665  -15.3021
            97  O1a O    14.0922  -13.9027
            98  O1a O    11.6665  -18.1011
            99  C1b C    28.6469  -18.1011
            100 O7a O    28.6469  -19.5006
            101 C7a C    27.4340  -20.2003
            102 C8y C    27.4340  -21.5998
            103 O6a O    26.2212  -19.5006
            104 C8x C    26.2212  -22.2996
            105 C8y C    26.2212  -23.6990
            106 C8y C    27.4340  -24.3988
            107 C8y C    28.6469  -23.6990
            108 C8x C    28.6469  -22.2996
            109 O7a O    25.0082  -24.3988
            110 C7a C    25.0082  -25.7983
            111 C8y C    23.7954  -26.4980
            112 C8x C    22.5825  -25.7983
            113 C8y C    21.3695  -26.4980
            114 C8y C    21.3695  -27.8975
            115 C8y C    22.5825  -28.5972
            116 C8x C    23.7954  -27.8975
            117 O1a O    20.1567  -28.5972
            118 O1a O    22.5825  -29.9967
            119 O1a O    20.1567  -25.7983
            120 O6a O    26.2212  -26.4980
            121 O1a O    27.4340  -25.7983
            122 O1a O    29.8598  -24.3988
BOND        132
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   17  23 1
            26   20  24 1
            27   21  25 1
            28   22  26 1
            29   12  27 1
            30   13  28 1
            31    8  29 2
            32    6  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   40  45 1
            50   43  46 1
            51   44  47 1
            52   42  48 1
            53   39  49 2
            54   35  50 1
            55   36  51 1
            56   31  52 2
            57    1  53 1
            58   53  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   54  61 2
            67   59  62 1
            68   58  63 1
            69   57  64 1
            70   64  65 1
            71   65  66 1
            72   66  67 2
            73   67  68 1
            74   68  69 2
            75   69  70 1
            76   70  71 2
            77   66  71 1
            78   65  72 2
            79   69  73 1
            80   68  74 1
            81   70  75 1
            82    2  76 1
            83   76  77 1
            84   77  78 1
            85   78  79 2
            86   79  80 1
            87   80  81 2
            88   81  82 1
            89   82  83 2
            90   78  83 1
            91   80  84 1
            92   84  85 1
            93   85  86 1
            94   86  87 2
            95   87  88 1
            96   88  89 2
            97   89  90 1
            98   90  91 2
            99   86  91 1
            100  81  92 1
            101  82  93 1
            102  77  94 2
            103  85  95 2
            104  89  96 1
            105  88  97 1
            106  90  98 1
            107   4  99 1
            108  99 100 1
            109 100 101 1
            110 101 102 1
            111 101 103 2
            112 102 104 2
            113 104 105 1
            114 105 106 2
            115 106 107 1
            116 107 108 2
            117 102 108 1
            118 105 109 1
            119 109 110 1
            120 110 111 1
            121 111 112 2
            122 112 113 1
            123 113 114 2
            124 114 115 1
            125 115 116 2
            126 111 116 1
            127 114 117 1
            128 115 118 1
            129 113 119 1
            130 110 120 2
            131 106 121 1
            132 107 122 1

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