KEGG   COMPOUND: C22660
Entry
C22660                      Compound                               
Name
Quillaic acid 3-O-beta-D-xylosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-beta-D-xylosyl-1,4-alpha-L-rhamnosyl-1,2-beta-D-fucoside;
Quillaic acid 3-O-beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-beta-D-Xyl-(1->4)-alpha-L-Rha-(1->2)-beta-D-Fuc
Formula
C64H100O32
Exact mass
1380.6198
Mol weight
1381.46
Structure
Reaction
R13159 R13161 R13162
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.-
Other DBs
PubChem: 497620019
LinkDB
KCF data

ATOM        96
            1   C1y C    22.0944  -23.1080
            2   C1y C    22.5451  -21.7824
            3   C1y C    20.7230  -23.3912
            4   O1a O    23.0224  -24.1590
            5   C1y C    21.6209  -20.7357
            6   O1a O    23.7791  -21.8961
            7   C1x C    19.7988  -22.3446
            8   O1a O    20.2767  -24.7130
            9   O2x O    20.2457  -21.0145
            10  C1y C    24.0964  -19.0348
            11  C1y C    22.8748  -18.3283
            12  C1y C    25.3010  -18.3283
            13  O1a O    24.0964  -20.4303
            14  C1y C    22.8748  -16.9444
            15  O2a O    21.6818  -19.0348
            16  C1y C    25.3010  -16.9444
            17  O1a O    26.5054  -19.0348
            18  O2x O    24.0964  -16.2552
            19  C1a C    21.6760  -16.2495
            20  C1y C    28.6089  -14.9994
            21  C1y C    29.7251  -14.3019
            22  C1y C    27.4229  -14.3019
            23  O1a O    28.6089  -16.3947
            24  C1y C    29.7251  -12.9066
            25  O1a O    30.9809  -14.9994
            26  C1y C    27.4229  -12.9066
            27  O2a O    26.1672  -14.9994
            28  O2x O    28.6089  -12.2089
            29  C1a C    30.9809  -12.2089
            30  C1y C     8.6565  -22.7433
            31  C1y C     9.8424  -22.0456
            32  C1y C     7.4705  -22.0456
            33  O1a O     8.6565  -24.1386
            34  C1y C     9.8424  -20.6503
            35  O1a O    11.0285  -22.7433
            36  C1x C     7.4705  -20.6503
            37  O1a O     6.2845  -22.7433
            38  O2x O     8.6565  -19.9527
            39  C1y C    12.9819  -22.2549
            40  C1y C    14.1678  -22.9525
            41  O2x O    12.9819  -20.9294
            42  C1b C    11.7261  -22.9525
            43  C1y C    15.2841  -22.2549
            44  O1a O    14.1678  -24.3478
            45  C1y C    14.1678  -20.2318
            46  O1a O    12.0051  -24.3478
            47  C1y C    15.2841  -20.9294
            48  O1a O    16.4700  -22.9525
            49  O1a O    16.4700  -20.2318
            50  C1y C    10.6098  -16.6738
            51  C1y C    10.6098  -17.9993
            52  O2x O    11.7958  -15.9762
            53  C6a C     9.3541  -16.0459
            54  C1y C    11.7958  -18.6969
            55  O1a O     9.3541  -18.6969
            56  C1y C    12.9819  -16.6738
            57  O6a O     8.3077  -16.9528
            58  O6a O     9.3541  -14.6507
            59  C1y C    12.9819  -17.9993
            60  O2a O    14.1678  -18.6969
            61  C1z C    23.7952  -11.6508
            62  C1y C    22.6790  -10.9532
            63  C1y C    23.7952  -13.0461
            64  C1x C    25.0510  -10.9532
            65  C7a C    24.9812  -12.3485
            66  C2y C    21.4233  -11.6508
            67  C1x C    22.6790   -9.5579
            68  C1x C    22.6093  -13.6739
            69  O1a O    23.7952  -14.3716
            70  C1x C    25.0510   -9.6276
            71  C1z C    21.4233  -12.9763
            72  C2x C    20.3071  -10.9532
            73  C1z C    23.8650   -8.9998
            74  C1z C    20.3071  -13.6739
            75  C1a C    21.4233  -14.3716
            76  C1x C    19.1211  -11.5810
            77  C1a C    24.5627   -7.6045
            78  C1a C    23.1674   -7.6743
            79  C1y C    19.1211  -12.9763
            80  C1x C    20.3071  -15.0692
            81  C1a C    20.8652  -12.2786
            82  C1z C    18.0049  -13.6739
            83  C1x C    19.1211  -15.6273
            84  C1y C    18.0049  -15.0692
            85  C1x C    16.8188  -12.9763
            86  C1a C    18.0049  -12.2786
            87  C1z C    16.8188  -15.6971
            88  C1x C    15.6329  -13.6739
            89  C1y C    15.6329  -15.0692
            90  C4a C    17.2375  -16.9528
            91  C1a C    16.1212  -16.8134
            92  O2a O    14.4469  -15.6273
            93  O7a O    26.1672  -11.6508
            94  O6a O    24.9812  -13.6739
            95  O4a O    18.4234  -17.8597
            96  O2a O    11.7958  -20.0922
BOND        106
            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 #Down
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   14  18 1
            18   14  19 1 #Down
            19   16  18 1
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   22  27 1 #Up
            27   24  28 1
            28   24  29 1 #Down
            29   26  28 1
            30   30  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   32  37 1 #Down
            37   34  38 1
            38   36  38 1
            39   39  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Up
            44   41  45 1
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Up
            48   47  49 1 #Down
            49   45  47 1
            50   50  51 1
            51   50  52 1
            52   50  53 1 #Up
            53   51  54 1
            54   51  55 1 #Down
            55   52  56 1
            56   53  57 1
            57   53  58 2
            58   54  59 1
            59   59  60 1 #Down
            60   56  59 1
            61   61  64 1
            62   61  65 1 #Up
            63   62  66 1
            64   62  67 1
            65   63  68 1
            66   63  69 1 #Down
            67   64  70 1
            68   66  71 1
            69   66  72 2
            70   67  73 1
            71   71  74 1
            72   71  75 1 #Down
            73   72  76 1
            74   73  77 1
            75   73  78 1
            76   74  79 1
            77   74  80 1
            78   74  81 1 #Up
            79   79  82 1
            80   80  83 1
            81   82  84 1
            82   82  85 1
            83   82  86 1 #Up
            84   84  87 1
            85   85  88 1
            86   87  89 1
            87   87  90 1 #Down
            88   87  91 1 #Up
            89   89  92 1 #Up
            90   68  71 1
            91   70  73 1
            92   76  79 1
            93   83  84 1
            94   88  89 1
            95   65  93 1
            96   61  62 1
            97   65  94 2
            98   61  63 1
            99   90  95 2
            100  56  92 1 #Up
            101  45  60 1 #Up
            102  54  96 1 #Up
            103  34  96 1 #Up
            104  26  93 1 #Down
            105  16  27 1 #Up
            106   5  15 1 #Up

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