KEGG   COMPOUND: C13526Help
Entry
C13526                      Compound                               

Name
Sennoside B
Formula
C42H38O20
Exact mass
862.1956
Mol weight
862.7391
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK13 Aromatic polyketides
   PK1304 Anthracenes and phenanthrenes
    C13526  Sennoside B
Phytochemical compounds [BR:br08003]
 Polyketides
  Anthraquinones
   Anthrone type
    C13526  Sennoside B
Glycosides [BR:br08021]
 O-glycosides
  Anthraquinone glycosides
   C13526  Sennoside B
Major components of natural products [BR:br08323]
 Crude drugs
  Senna leaf
   C13526  Sennoside B
  Rhubarb
   C13526  Sennoside B
 Medicinal herbs
  Senna
   C13526  Sennoside B
BRITE hierarchy
Other DBs
CAS: 128-57-4
PubChem: 853895
ChEBI: 34975
ChEMBL: CHEMBL1356785 CHEMBL1644069 CHEMBL445268
LIPIDMAPS: LMPK13040017
3DMET: B04574
NIKKAJI: J238.581C
KCF data Show

ATOM        62
            1   C1y C    25.3729  -16.4205
            2   C1y C    25.3728  -20.1475
            3   C8y C    26.5377  -15.7683
            4   C8y C    24.1616  -15.7683
            5   C8y C    26.5376  -20.7998
            6   C8y C    24.2081  -20.7998
            7   C8y C    26.5377  -14.4172
            8   C8x C    27.7024  -16.4671
            9   C8y C    24.1615  -14.3705
            10  C8x C    22.9969  -16.4205
            11  C8y C    26.5376  -22.1974
            12  C8x C    27.7490  -20.1475
            13  C8y C    24.2081  -22.1974
            14  C8x C    22.9969  -20.1475
            15  C5x C    25.3729  -13.7183
            16  C8y C    27.7491  -13.7183
            17  C8y C    28.9137  -15.7683
            18  C8y C    22.9969  -13.7183
            19  C8x C    21.8322  -15.7683
            20  C5x C    25.3728  -22.8497
            21  C8y C    27.7024  -22.8963
            22  C8y C    28.9137  -20.8464
            23  C8y C    22.9969  -22.8497
            24  C8x C    21.8322  -20.7998
            25  O5x O    25.3729  -12.3207
            26  C8x C    28.9137  -14.4172
            27  O1a O    27.7491  -12.3673
            28  C6a C    30.0784  -16.4671
            29  O2a O    22.9969  -12.3207
            30  C8x C    21.8322  -14.3705
            31  O5x O    25.3728  -24.2473
            32  C8x C    28.9137  -22.1974
            33  O1a O    27.7024  -24.2473
            34  C6a C    30.0784  -20.1475
            35  O2a O    22.9969  -24.2473
            36  C8x C    21.8322  -22.1974
            37  O6a O    31.2431  -15.7683
            38  C1y C    21.8322  -11.6684
            39  O6a O    31.2897  -20.8464
            40  O6a O    30.0784  -18.7965
            41  C1y C    21.8322  -24.8997
            42  O2x O    21.8322  -10.2708
            43  C1y C    20.6209  -12.3207
            44  O2x O    20.6209  -24.2007
            45  C1y C    21.8322  -26.2507
            46  C1y C    20.6209   -9.6185
            47  C1y C    19.4563  -11.6684
            48  O1a O    20.6675  -13.7183
            49  C1y C    19.4562  -24.8997
            50  C1y C    20.6209  -26.9496
            51  O1a O    22.9969  -26.9496
            52  C1y C    19.4563  -10.3174
            53  C1b C    20.6209   -8.2675
            54  O1a O    18.2914  -12.3673
            55  C1y C    19.4562  -26.2507
            56  C1b C    18.2448  -24.2007
            57  O1a O    20.6209  -28.3006
            58  O1a O    18.2449   -9.6185
            59  O1a O    19.4563   -7.5687
            60  O1a O    18.2448  -26.9496
            61  O1a O    17.0800  -24.8997
            62  O6a O    30.0787  -17.8498
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   12  22 2
            22   13  23 1
            23   14  24 2
            24   15  25 2
            25   16  26 2
            26   16  27 1
            27   17  28 1
            28   18  29 1
            29   18  30 2
            30   20  31 2
            31   21  32 2
            32   21  33 1
            33   22  34 1
            34   23  35 1
            35   23  36 2
            36   28  37 1
            37   38  29 1 #Up
            38   34  39 1
            39   34  40 2
            40   41  35 1 #Up
            41   38  42 1
            42   38  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Down
            48   44  49 1
            49   45  50 1
            50   45  51 1 #Down
            51   46  52 1
            52   46  53 1 #Up
            53   47  54 1 #Up
            54   49  55 1
            55   49  56 1 #Up
            56   50  57 1 #Up
            57   52  58 1 #Down
            58   53  59 1
            59   55  60 1 #Down
            60    9  15 1
            61   13  20 1
            62   17  26 1
            63   19  30 1
            64   22  32 1
            65   24  36 1
            66   47  52 1
            67   50  55 1
            68   56  61 1
            69   28  62 2

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