KEGG   COMPOUND: C08888
Entry
C08888                      Compound                               
Name
Avenacoside B;
Nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
Formula
C57H92O28
Exact mass
1224.5775
Mol weight
1225.3236
Structure
Comment
Revised structure of avenacoside B [PMID:22972708]
Reaction
Enzyme
Brite
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Furostan
    C08888  Avenacoside B
Glycosides [BR:br08021]
 O-glycosides
  Saponins
   Steroid
    C08888  Avenacoside B
Other DBs
CAS: 35920-91-3
PubChem: 11081
ChEBI: 2938
KNApSAcK: C00003565
3DMET: B02496
NIKKAJI: J783.390C
LinkDB
KCF data

ATOM        85
            1   C1y C    34.3700   -8.7500
            2   O2x O    35.5600   -8.1200
            3   C1y C    33.2500   -8.0500
            4   C1y C    35.5600   -6.7200
            5   C1y C    33.2500   -6.7200
            6   O1a O    32.0600   -8.7500
            7   C1y C    34.4400   -6.0200
            8   C1b C    36.7500   -6.0200
            9   O1a O    32.0600   -6.0200
            10  O1a O    34.4400   -4.6900
            11  C1y C    28.9800  -15.4700
            12  C1z C    27.7900  -16.1000
            13  C1y C    30.1700  -16.1700
            14  C1y C    28.9800  -14.0700
            15  C1y C    27.7900  -17.5000
            16  C1x C    26.6000  -15.4700
            17  C1a C    27.7900  -14.7700
            18  O2x O    31.3600  -15.4700
            19  C1x C    30.1700  -17.5000
            20  C1z C    31.3600  -14.0700
            21  C1a C    28.0000  -13.1600
            22  C1y C    26.6000  -18.2000
            23  C1x C    25.4100  -16.1000
            24  O2x O    31.3600  -12.7400
            25  C1x C    33.7400  -14.1400
            26  C1y C    25.4100  -17.5000
            27  C1x C    26.6000  -19.5300
            28  C1z C    32.5500  -12.0400
            29  C1x C    33.7400  -12.7400
            30  C1z C    24.2200  -18.1300
            31  C2x C    25.4100  -20.2300
            32  C1b C    33.1800  -10.8500
            33  C1a C    31.8500  -10.8500
            34  C2y C    24.2200  -19.5300
            35  C1x C    23.1000  -17.5000
            36  C1a C    24.2200  -16.8000
            37  C1x C    23.1000  -20.2300
            38  C1x C    21.9100  -18.1300
            39  C1y C    21.9100  -19.5300
            40  O2a O    20.7200  -20.2300
            41  O2a O    34.4400  -10.1500
            42  O1a O    37.9400   -6.7200
            43  C1y C    21.8400  -23.6600
            44  C1y C    23.0300  -22.9600
            45  O2x O    21.8400  -24.9900
            46  C1y C    24.2200  -23.6600
            47  O1a O    23.0300  -21.5600
            48  C1y C    23.0300  -25.6900
            49  O1a O    25.4100  -22.9600
            50  C1y C    24.2200  -24.9900
            51  C1a C    23.0300  -27.0200
            52  O1a O    25.4100  -25.9000
            53  C1y C    14.7700  -23.5900
            54  C1y C    14.7700  -24.9900
            55  O2x O    13.5100  -22.9600
            56  C1y C    13.5800  -25.6900
            57  O1a O    15.9600  -25.6200
            58  C1y C    12.3900  -23.6600
            59  C1y C    12.3900  -24.9900
            60  O2a O    13.5800  -27.0200
            61  C1b C    11.2000  -22.9600
            62  O1a O    11.2000  -25.6900
            63  C1y C    19.5300  -20.9300
            64  C1y C    19.5300  -22.2600
            65  O2x O    18.3400  -20.2300
            66  C1y C    18.3400  -22.9600
            67  O2a O    20.6500  -22.9600
            68  C1y C    17.1500  -20.8600
            69  C1y C    17.1500  -22.2600
            70  O1a O    18.2700  -24.2900
            71  C1b C    15.9600  -20.1600
            72  O2a O    15.9600  -22.8900
            73  O1a O    15.9600  -18.8300
            74  O1a O    11.2000  -21.5600
            75  C1y C     9.9400  -27.7200
            76  C1y C     9.9400  -29.1200
            77  C1y C    11.1300  -29.8200
            78  C1y C    12.3900  -29.1200
            79  C1y C    12.3900  -27.7200
            80  O2x O    11.1300  -27.0200
            81  O1a O    13.5800  -29.8200
            82  O1a O    11.1300  -31.2200
            83  C1b C     8.7500  -27.0200
            84  O1a O     8.7500  -29.8200
            85  O1a O     8.7500  -25.6200
BOND        95
            1     7  10 1 #Down
            2     5   7 1
            3     1   2 1
            4     1   3 1
            5     2   4 1
            6     3   5 1
            7     3   6 1 #Down
            8     4   7 1
            9     4   8 1 #Up
            10    5   9 1 #Up
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   20  24 1 #Down
            24   20  25 1 #Up
            25   22  26 1
            26   22  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1 #Down
            32   28  33 1 #Up
            33   30  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   34  37 1
            37   35  38 1
            38   37  39 1
            39   39  40 1 #Up
            40   15  19 1
            41   18  20 1
            42   23  26 1
            43   28  29 1
            44   31  34 2
            45   38  39 1
            46   32  41 1
            47    1  41 1 #Up
            48    8  42 1
            49   48  51 1 #Down
            50   50  52 1 #Up
            51   63  64 1
            52   63  65 1
            53   64  66 1
            54   64  67 1 #Down
            55   65  68 1
            56   66  69 1
            57   66  70 1 #Up
            58   68  71 1 #Up
            59   69  72 1 #Down
            60   71  73 1
            61   68  69 1
            62   48  50 1
            63   53  54 1
            64   53  55 1
            65   54  56 1
            66   54  57 1 #Down
            67   55  58 1
            68   56  59 1
            69   56  60 1 #Up
            70   58  61 1 #Up
            71   59  62 1 #Down
            72   58  59 1
            73   43  44 1
            74   43  45 1
            75   44  46 1
            76   53  72 1 #Up
            77   43  67 1 #Up
            78   44  47 1 #Down
            79   45  48 1
            80   46  49 1 #Down
            81   46  50 1
            82   61  74 1
            83   63  40 1 #Up
            84   75  76 1
            85   76  77 1
            86   77  78 1
            87   78  79 1
            88   79  80 1
            89   75  80 1
            90   79  60 1 #Up
            91   78  81 1 #Down
            92   77  82 1 #Up
            93   75  83 1 #Up
            94   76  84 1 #Down
            95   83  85 1

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