KEGG   COMPOUND: C22654
Entry
C22654                      Compound                               
Name
Quillaic acid 3-O-beta-D-xylosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide;
Quillaic acid 3-O-beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA
Formula
C47H72O20
Exact mass
956.4617
Mol weight
957.06
Structure
Reaction
Pathway
map00999  Biosynthesis of various plant secondary metabolites
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00971  QS-7 biosynthesis, 2,3-epoxysqualene => QS-7
Enzyme
2.4.2.-
LinkDB
KCF data

ATOM        67
            1   C1y C     9.2047  -22.9559
            2   C1y C    10.4200  -22.2605
            3   C1y C     7.9893  -22.2605
            4   O1a O     9.2047  -24.3580
            5   C1y C    10.4200  -20.8642
            6   O1a O    11.6354  -22.9559
            7   C1x C     7.9893  -20.8642
            8   O1a O     6.7799  -22.9559
            9   O2x O     9.2047  -20.1630
            10  C1y C    14.2981  -22.4284
            11  C1y C    15.4896  -23.1293
            12  O2x O    14.2280  -21.0266
            13  C1b C    13.0365  -23.1293
            14  C1y C    16.6811  -22.4284
            15  O1a O    15.4896  -24.5310
            16  C1y C    15.4896  -20.3257
            17  O1a O    13.3168  -24.5310
            18  C1y C    16.6811  -21.0266
            19  O1a O    17.8726  -23.1293
            20  O1a O    17.8726  -20.3257
            21  C1y C    11.9151  -16.7512
            22  C1y C    11.9151  -18.0829
            23  O2x O    13.1066  -16.0503
            24  C6a C    10.6535  -16.1204
            25  C1y C    13.1066  -18.7838
            26  O1a O    10.6535  -18.7838
            27  C1y C    14.2981  -16.7512
            28  O6a O     9.6021  -17.0316
            29  O6a O    10.6535  -14.6485
            30  C1y C    14.2981  -18.0829
            31  O2a O    15.4896  -18.7838
            32  C1z C    25.3020  -11.6347
            33  C1y C    24.1806  -10.9338
            34  C1y C    25.3020  -13.0365
            35  C1x C    26.5636  -10.9338
            36  C6a C    26.4935  -12.3356
            37  C2y C    22.9190  -11.6347
            38  C1x C    24.1806   -9.5321
            39  C1x C    24.1105  -13.6673
            40  O1a O    25.3020  -14.3682
            41  C1x C    26.5636   -9.6021
            42  C1z C    22.9190  -12.9664
            43  C2x C    21.7976  -10.9338
            44  C1z C    25.3721   -8.9013
            45  C1z C    21.7275  -13.6673
            46  C1a C    22.9190  -14.3682
            47  C1x C    20.5360  -11.5646
            48  C1a C    26.0730   -7.4995
            49  C1a C    24.6712   -7.5696
            50  C1y C    20.5360  -12.9664
            51  C1x C    21.7275  -15.0691
            52  C1a C    22.3583  -12.2655
            53  C1z C    19.4146  -13.6673
            54  C1x C    20.5360  -15.6999
            55  C1y C    19.4146  -15.0691
            56  C1x C    18.2231  -12.9664
            57  C1a C    19.4146  -12.2655
            58  C1z C    18.2231  -15.6999
            59  C1x C    17.0316  -13.6673
            60  C1y C    17.0316  -15.0691
            61  C4a C    18.6436  -17.0316
            62  C1a C    17.5222  -16.8914
            63  O2a O    15.8400  -15.6999
            64  O6a O    27.6850  -11.6347
            65  O6a O    26.4935  -13.6673
            66  O4a O    19.8351  -17.9427
            67  O2a O    13.1066  -20.1838
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7   9 1
            10   10  11 1
            11   10  12 1
            12   10  13 1 #Up
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   18  20 1 #Down
            20   16  18 1
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   30  31 1 #Down
            31   27  30 1
            32   32  35 1
            33   32  36 1 #Up
            34   33  37 1
            35   33  38 1
            36   34  39 1
            37   34  40 1 #Down
            38   35  41 1
            39   37  42 1
            40   37  43 2
            41   38  44 1
            42   42  45 1
            43   42  46 1 #Down
            44   43  47 1
            45   44  48 1
            46   44  49 1
            47   45  50 1
            48   45  51 1
            49   45  52 1 #Up
            50   50  53 1
            51   51  54 1
            52   53  55 1
            53   53  56 1
            54   53  57 1 #Up
            55   55  58 1
            56   56  59 1
            57   58  60 1
            58   58  61 1 #Down
            59   58  62 1 #Up
            60   60  63 1 #Up
            61   39  42 1
            62   41  44 1
            63   47  50 1
            64   54  55 1
            65   59  60 1
            66   36  64 1
            67   32  33 1
            68   36  65 2
            69   32  34 1
            70   61  66 2
            71   27  63 1 #Up
            72   16  31 1 #Up
            73   25  67 1 #Up
            74    5  67 1 #Up

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