KEGG   COMPOUND: C22665
Entry
C22665                      Compound                               
Name
Quillaic acid 3-O-alpha-L-rhamnosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-beta-D-apiosyl-1,3-beta-D-xylosyl-1,4-alpha-L-rhamnosyl-1,2-beta-D-fucoside;
Quillaic acid 3-O-alpha-L-Rha-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-beta-D-Api-(1->3)-O-beta-D-Xyl-(1->4)-alpha-L-Rha-(1->2)-beta-D-Fuc
Formula
C70H110O36
Exact mass
1526.6777
Mol weight
1527.60
Structure
Reaction
R13163
Pathway
map00999  Biosynthesis of various plant secondary metabolites
Enzyme
2.4.2.-
Other DBs
PubChem: 497620024
LinkDB
KCF data

ATOM        106
            1   C1z C    21.2319  -27.0042
            2   C1y C    22.6193  -27.0042
            3   C1x C    20.7463  -25.6862
            4   C1b C    19.8444  -26.3105
            5   O1a O    20.3994  -28.1142
            6   C1y C    23.0356  -25.6862
            7   O1a O    23.3824  -28.1142
            8   O2x O    21.9256  -24.8537
            9   O1a O    18.7344  -27.0042
            10  C1y C    22.4644  -23.0307
            11  C1y C    22.9506  -21.7111
            12  C1y C    21.1449  -23.3084
            13  O2a O    23.4367  -24.0723
            14  C1y C    22.0478  -20.6694
            15  O1a O    24.1312  -21.8500
            16  C1x C    20.2421  -22.2666
            17  O1a O    20.6588  -24.6279
            18  O2x O    20.6588  -20.9472
            19  C1y C    24.4301  -18.9853
            20  C1y C    23.2434  -18.2874
            21  C1y C    25.6168  -18.2874
            22  O1a O    24.4301  -20.3815
            23  C1y C    23.2434  -16.8913
            24  O2a O    22.0567  -18.9853
            25  C1y C    25.6168  -16.8913
            26  O1a O    26.8731  -18.9853
            27  O2x O    24.4301  -16.1932
            28  C1a C    22.0567  -16.1932
            29  C1y C    28.4798  -14.5518
            30  C1y C    29.6578  -13.8588
            31  C1y C    27.3016  -13.8588
            32  O1a O    28.4798  -15.9379
            33  C1y C    29.6578  -12.4730
            34  O1a O    30.9052  -14.5518
            35  C1y C    27.3016  -12.4730
            36  O2a O    26.0541  -14.5518
            37  O2x O    28.4798  -11.7799
            38  C1a C    30.9052  -11.7799
            39  C1y C     8.6597  -22.6601
            40  C1y C     7.4815  -21.9671
            41  C1y C     9.8379  -21.9671
            42  O1a O     8.6597  -24.0460
            43  C1y C     7.4815  -20.5810
            44  O1a O     6.3035  -22.6601
            45  C1y C     9.8379  -20.5810
            46  O1a O    11.0159  -22.6601
            47  O2x O     8.6597  -19.8880
            48  C1a C     6.3035  -19.8880
            49  C1y C    13.0256  -22.0364
            50  C1y C    14.2038  -22.7294
            51  O2x O    13.0256  -20.6503
            52  C1b C    11.8476  -22.7294
            53  C1y C    15.3819  -22.0364
            54  O1a O    14.2038  -24.1154
            55  C1y C    14.2038  -19.9573
            56  O1a O    12.1247  -24.0460
            57  C1y C    15.3819  -20.6503
            58  O1a O    16.6293  -22.7294
            59  O1a O    16.6293  -19.9573
            60  C1y C    10.7388  -16.4230
            61  C1y C    10.7388  -17.8089
            62  O2x O    11.8476  -15.7300
            63  C6a C     9.4913  -15.7993
            64  C1y C    11.8476  -18.5020
            65  O1a O     9.4913  -18.5020
            66  C1y C    13.0256  -16.4230
            67  O6a O     8.4518  -16.7002
            68  O6a O     9.4913  -14.3439
            69  C1y C    13.0256  -17.8089
            70  O2a O    14.2038  -18.5020
            71  C1z C    23.9059  -11.3640
            72  C1y C    22.7971  -10.6709
            73  C1y C    23.9059  -12.7500
            74  C1x C    25.0840  -10.8096
            75  C7a C    25.0840  -12.0570
            76  C2y C    21.5496  -11.3640
            77  C1x C    22.7971   -9.3543
            78  C1x C    22.7278  -13.3739
            79  O1a O    23.9059  -14.0668
            80  C1x C    25.0840   -9.4236
            81  C1z C    21.5496  -12.6808
            82  C2x C    20.4409  -10.6709
            83  C1z C    23.9753   -8.7307
            84  C1z C    20.3716  -13.3739
            85  C1a C    21.5496  -14.0668
            86  C1x C    19.1934  -11.2948
            87  C1a C    24.6682   -7.3446
            88  C1a C    23.2822   -7.4138
            89  C1y C    19.1934  -12.6808
            90  C1x C    20.3716  -14.7598
            91  C1a C    20.9952  -11.9878
            92  C1z C    18.0846  -13.3739
            93  C1x C    19.1934  -15.3835
            94  C1y C    18.0846  -14.7598
            95  C1x C    16.9065  -12.6808
            96  C1a C    18.0846  -11.9878
            97  C1z C    16.9065  -15.3835
            98  C1x C    15.7284  -13.3739
            99  C1y C    15.7284  -14.7598
            100 C4a C    17.3222  -16.7002
            101 C1a C    16.2135  -16.5616
            102 O2a O    14.5502  -15.3835
            103 O7a O    26.2621  -11.3640
            104 O6a O    25.0840  -13.3739
            105 O4a O    18.5004  -17.6705
            106 O2a O    11.8476  -19.8188
BOND        117
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6   8 1
            10   10  11 1
            11   10  12 1
            12   10  13 1 #Up
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   12  17 1 #Down
            17   14  18 1
            18   16  18 1
            19   19  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1 #Down
            28   25  27 1
            29   29  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1 #Down
            34   31  35 1
            35   31  36 1 #Up
            36   33  37 1
            37   33  38 1 #Down
            38   35  37 1
            39   39  40 1
            40   39  41 1
            41   39  42 1 #Down
            42   40  43 1
            43   40  44 1 #Up
            44   41  45 1
            45   41  46 1 #Down
            46   43  47 1
            47   43  48 1 #Down
            48   45  47 1
            49   49  50 1
            50   49  51 1
            51   49  52 1 #Up
            52   50  53 1
            53   50  54 1 #Up
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 1 #Up
            58   57  59 1 #Down
            59   55  57 1
            60   60  61 1
            61   60  62 1
            62   60  63 1 #Up
            63   61  64 1
            64   61  65 1 #Down
            65   62  66 1
            66   63  67 1
            67   63  68 2
            68   64  69 1
            69   69  70 1 #Down
            70   66  69 1
            71   71  74 1
            72   71  75 1 #Up
            73   72  76 1
            74   72  77 1
            75   73  78 1
            76   73  79 1 #Down
            77   74  80 1
            78   76  81 1
            79   76  82 2
            80   77  83 1
            81   81  84 1
            82   81  85 1 #Down
            83   82  86 1
            84   83  87 1
            85   83  88 1
            86   84  89 1
            87   84  90 1
            88   84  91 1 #Up
            89   89  92 1
            90   90  93 1
            91   92  94 1
            92   92  95 1
            93   92  96 1 #Up
            94   94  97 1
            95   95  98 1
            96   97  99 1
            97   97 100 1 #Down
            98   97 101 1 #Up
            99   99 102 1 #Up
            100  78  81 1
            101  80  83 1
            102  86  89 1
            103  93  94 1
            104  98  99 1
            105  75 103 1
            106  71  72 1
            107  75 104 2
            108  71  73 1
            109 100 105 2
            110  66 102 1 #Up
            111  55  70 1 #Up
            112  64 106 1 #Up
            113  45 106 1 #Up
            114  35 103 1 #Down
            115  25  36 1 #Up
            116  14  24 1 #Up
            117   6  13 1 #Up

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