KEGG   COMPOUND: C08921Help
Entry
C08921                      Compound                               

Name
Aescin;
Escin
Formula
C55H86O24
Exact mass
1130.5509
Mol weight
1131.2569
Structure
Mol fileKCF fileDB search
Remark
Same as: D07912
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Triterpenoids (C30)
   Others
    C08921  Aescin
Major components of natural products [BR:br08323]
 Medicinal herbs
  Horse chestnut
   C08921  Aescin
BRITE hierarchy
Other DBs
CAS: 6805-41-0
PubChem: 11113
ChEBI: 2500
ChEMBL: CHEMBL505939
KNApSAcK: C00003497 C00030214
3DMET: B02526
NIKKAJI: J300.869J
LinkDB All DBs
KCF data Show

ATOM        79
            1   C1y C    21.8687  -31.5119
            2   C1y C    21.8647  -32.9195
            3   O2x O    20.6280  -30.8152
            4   C1y C    20.6558  -33.6310
            5   O2a O    23.0952  -33.6105
            6   C1y C    19.4894  -31.5268
            7   C1y C    19.4394  -32.9416
            8   O1a O    20.6687  -34.8249
            9   C1y C    23.1100  -35.0086
            10  C6a C    18.1978  -30.8342
            11  O2a O    18.2110  -33.6498
            12  O2x O    21.8725  -35.6972
            13  C1y C    24.3117  -35.7236
            14  O6a O    18.1747  -29.4245
            15  O6a O    16.9713  -31.5506
            16  C1y C    17.0073  -34.3642
            17  C1y C    21.8479  -37.0931
            18  C1y C    24.2830  -37.1387
            19  O1a O    25.5432  -35.0454
            20  O2x O    15.7903  -33.6259
            21  C1y C    16.9929  -35.7660
            22  C1y C    23.0485  -37.8220
            23  C1b C    20.6136  -37.7764
            24  O1a O    25.5040  -37.8580
            25  C1y C    14.5664  -34.3285
            26  C1y C    15.7622  -36.4663
            27  O1a O    18.1943  -36.4821
            28  O1a O    23.0314  -39.2290
            29  C1y C    14.5508  -35.7445
            30  C1b C    13.3454  -33.6095
            31  O1a O    15.7518  -37.8614
            32  O1a O    13.3215  -36.4308
            33  O1a O    13.3545  -32.2047
            34  C1z C    32.8448  -26.6598
            35  C1y C    31.6387  -25.9453
            36  C1y C    34.0628  -25.9818
            37  C1y C    32.8331  -28.0581
            38  C1b C    34.0569  -27.3613
            39  C2y C    30.3507  -26.6235
            40  C1x C    31.6504  -24.5472
            41  C1y C    34.0745  -24.5777
            42  O7a O    35.2632  -26.6961
            43  C1x C    31.6023  -28.7419
            44  O1a O    32.8145  -29.4564
            45  O1a O    34.1211  -28.7596
            46  C1z C    30.3960  -28.0218
            47  C2x C    29.1958  -25.9092
            48  C1z C    32.8871  -23.8574
            49  O7a O    35.2935  -23.8574
            50  C7a C    36.4752  -25.9935
            51  C1z C    29.1782  -28.7362
            52  C1a C    30.3843  -29.4259
            53  C1x C    27.9719  -26.6118
            54  C1a C    33.2804  -22.7950
            55  C1a C    32.2202  -22.7250
            56  C7a C    35.2749  -22.4532
            57  C1a C    36.4693  -24.5894
            58  O6a O    37.6815  -26.6961
            59  C1y C    27.9719  -28.0159
            60  C1x C    29.1782  -30.1343
            61  C1a C    29.7907  -27.3073
            62  C2c C    36.4810  -21.7446
            63  O6a O    34.0569  -21.7623
            64  C1z C    26.7481  -28.7114
            65  C1x C    27.9544  -30.8301
            66  C2b C    36.4752  -20.3406
            67  C1a C    37.7061  -22.4345
            68  C1y C    26.7295  -30.1343
            69  C1x C    25.5232  -28.0101
            70  C1a C    26.7295  -27.3016
            71  C1a C    35.2574  -19.6607
            72  C1z C    25.5232  -30.8242
            73  C1x C    24.3052  -28.7114
            74  C1y C    24.3052  -30.1343
            75  C1b C    26.3098  -32.2632
            76  C1a C    25.1451  -32.1932
            77  O2a O    23.0874  -30.8242
            78  O1a O    27.2935  -32.6169
            79  O1a O    19.4144  -37.8249
BOND        86
            1     9  12 1
            2     9  13 1
            3    10  14 1
            4    10  15 2
            5    16  11 1 #Up
            6    12  17 1
            7    13  18 1
            8    13  19 1 #Down
            9    16  20 1
            10   16  21 1
            11   17  22 1
            12   17  23 1 #Up
            13   18  24 1 #Up
            14   20  25 1
            15   21  26 1
            16   21  27 1 #Down
            17   22  28 1 #Down
            18   25  29 1
            19   25  30 1 #Up
            20   26  31 1 #Up
            21   29  32 1 #Down
            22   30  33 1
            23    6   7 1
            24   18  22 1
            25   26  29 1
            26    1   2 1
            27    1   3 1
            28    2   4 1
            29    2   5 1 #Down
            30    3   6 1
            31    4   7 1
            32    4   8 1 #Up
            33    9   5 1 #Up
            34    6  10 1 #Up
            35    7  11 1 #Down
            36   34  35 1
            37   34  36 1
            38   34  37 1
            39   34  38 1 #Up
            40   35  39 1
            41   35  40 1
            42   36  41 1
            43   36  42 1 #Down
            44   37  43 1
            45   37  44 1 #Down
            46   38  45 1
            47   39  46 1
            48   39  47 2
            49   40  48 1
            50   41  49 1 #Up
            51   42  50 1
            52   46  51 1
            53   46  52 1 #Down
            54   47  53 1
            55   48  54 1
            56   48  55 1
            57   49  56 1
            58   50  57 1
            59   50  58 2
            60   51  59 1
            61   51  60 1
            62   51  61 1 #Up
            63   56  62 1
            64   56  63 2
            65   59  64 1
            66   60  65 1
            67   62  66 2
            68   62  67 1
            69   64  68 1
            70   64  69 1
            71   64  70 1 #Up
            72   66  71 1
            73   68  72 1
            74   69  73 1
            75   72  74 1
            76   72  75 1 #Up
            77   72  76 1 #Down
            78   74  77 1 #Up
            79   75  78 1
            80   41  48 1
            81   43  46 1
            82   53  59 1
            83   65  68 1
            84   73  74 1
            85    1  77 1 #Up
            86   23  79 1

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