KEGG   COMPOUND: C22664
Entry
C22664                      Compound                               
Name
Quillaic acid 3-O-beta-D-xylosyl-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-beta-D-Xyl-(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
C69H108O36
Exact mass
1512.662
Mol weight
1513.5742
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.-
Other DBs
CAS: 107105-13-5
LinkDB
KCF data

ATOM        105
            1   C1z C    20.9988  -26.8863
            2   C1y C    22.4011  -26.8863
            3   C1x C    20.5665  -25.5540
            4   C1b C    19.6315  -26.2435
            5   O1a O    20.1808  -28.0139
            6   C1y C    22.8335  -25.5540
            7   O1a O    23.2192  -28.0139
            8   O2x O    21.6999  -24.7303
            9   O1a O    18.5038  -26.8863
            10  C1y C    22.0745  -22.8772
            11  C1y C    22.5248  -21.5528
            12  C1y C    20.7043  -23.1601
            13  O2a O    23.0017  -23.9272
            14  C1y C    21.6014  -20.5070
            15  O1a O    23.7577  -21.6664
            16  C1x C    19.7810  -22.1145
            17  O1a O    20.2584  -24.4807
            18  O2x O    20.2275  -20.7856
            19  C1y C    24.0747  -18.8077
            20  C1y C    22.8542  -18.1018
            21  C1y C    25.2782  -18.1018
            22  O1a O    24.0747  -20.2019
            23  C1y C    22.8542  -16.7191
            24  O2a O    21.6623  -18.8077
            25  C1y C    25.2782  -16.7191
            26  O1a O    26.4815  -18.8077
            27  O2x O    24.0747  -16.0306
            28  C1a C    21.6565  -16.0249
            29  C1y C    28.5831  -14.7759
            30  C1y C    29.6983  -14.0790
            31  C1y C    27.3982  -14.0790
            32  O1a O    28.5831  -16.1699
            33  C1y C    29.6983  -12.6850
            34  O1a O    30.9530  -14.7759
            35  C1y C    27.3982  -12.6850
            36  O2a O    26.1436  -14.7759
            37  O2x O    28.5831  -11.9879
            38  C1a C    30.9530  -11.9879
            39  C1y C     8.6487  -22.5128
            40  C1y C     9.8335  -21.8157
            41  C1y C     7.4638  -21.8157
            42  O1a O     8.6487  -23.9069
            43  C1y C     9.8335  -20.4217
            44  O1a O    11.0186  -22.5128
            45  C1x C     7.4638  -20.4217
            46  O1a O     6.2788  -22.5128
            47  O2x O     8.6487  -19.7247
            48  C1y C    12.9702  -22.0249
            49  C1y C    14.1550  -22.7218
            50  O2x O    12.9702  -20.7005
            51  C1b C    11.7155  -22.7218
            52  C1y C    15.2703  -22.0249
            53  O1a O    14.1550  -24.1159
            54  C1y C    14.1550  -20.0036
            55  O1a O    11.9943  -24.1159
            56  C1y C    15.2703  -20.7005
            57  O1a O    16.4552  -22.7218
            58  O1a O    16.4552  -20.0036
            59  C1y C    10.6002  -16.4488
            60  C1y C    10.6002  -17.7731
            61  O2x O    11.7852  -15.7518
            62  C6a C     9.3457  -15.8214
            63  C1y C    11.7852  -18.4701
            64  O1a O     9.3457  -18.4701
            65  C1y C    12.9702  -16.4488
            66  O6a O     8.3002  -16.7275
            67  O6a O     9.3457  -14.4275
            68  C1y C    12.9702  -17.7731
            69  O2a O    14.1550  -18.4701
            70  C1z C    23.7738  -11.4303
            71  C1y C    22.6586  -10.7333
            72  C1y C    23.7738  -12.8243
            73  C1x C    25.0284  -10.7333
            74  C7a C    24.9587  -12.1274
            75  C2y C    21.4040  -11.4303
            76  C1x C    22.6586   -9.3393
            77  C1x C    22.5889  -13.4516
            78  O1a O    23.7738  -14.1487
            79  C1x C    25.0284   -9.4089
            80  C1z C    21.4040  -12.7546
            81  C2x C    20.2888  -10.7333
            82  C1z C    23.8435   -8.7817
            83  C1z C    20.2888  -13.4516
            84  C1a C    21.4040  -14.1487
            85  C1x C    19.1039  -11.3606
            86  C1a C    24.5406   -7.3877
            87  C1a C    23.1465   -7.4574
            88  C1y C    19.1039  -12.7546
            89  C1x C    20.2888  -14.8456
            90  C1a C    20.8464  -12.0575
            91  C1z C    17.9887  -13.4516
            92  C1x C    19.1039  -15.4032
            93  C1y C    17.9887  -14.8456
            94  C1x C    16.8037  -12.7546
            95  C1a C    17.9887  -12.0575
            96  C1z C    16.8037  -15.4730
            97  C1x C    15.6188  -13.4516
            98  C1y C    15.6188  -14.8456
            99  C4a C    17.2220  -16.7275
            100 C1a C    16.1067  -16.5883
            101 O2a O    14.4339  -15.4032
            102 O7a O    26.1436  -11.4303
            103 O6a O    24.9587  -13.4516
            104 O4a O    18.4068  -17.6336
            105 O2a O    11.7852  -19.8641
BOND        116
            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 #Up
            42   40  43 1
            43   40  44 1 #Down
            44   41  45 1
            45   41  46 1 #Down
            46   43  47 1
            47   45  47 1
            48   48  49 1
            49   48  50 1
            50   48  51 1 #Up
            51   49  52 1
            52   49  53 1 #Up
            53   50  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1 #Up
            57   56  58 1 #Down
            58   54  56 1
            59   59  60 1
            60   59  61 1
            61   59  62 1 #Up
            62   60  63 1
            63   60  64 1 #Down
            64   61  65 1
            65   62  66 1
            66   62  67 2
            67   63  68 1
            68   68  69 1 #Down
            69   65  68 1
            70   70  73 1
            71   70  74 1 #Up
            72   71  75 1
            73   71  76 1
            74   72  77 1
            75   72  78 1 #Down
            76   73  79 1
            77   75  80 1
            78   75  81 2
            79   76  82 1
            80   80  83 1
            81   80  84 1 #Down
            82   81  85 1
            83   82  86 1
            84   82  87 1
            85   83  88 1
            86   83  89 1
            87   83  90 1 #Up
            88   88  91 1
            89   89  92 1
            90   91  93 1
            91   91  94 1
            92   91  95 1 #Up
            93   93  96 1
            94   94  97 1
            95   96  98 1
            96   96  99 1 #Down
            97   96 100 1 #Up
            98   98 101 1 #Up
            99   77  80 1
            100  79  82 1
            101  85  88 1
            102  92  93 1
            103  97  98 1
            104  74 102 1
            105  70  71 1
            106  74 103 2
            107  70  72 1
            108  99 104 2
            109  65 101 1 #Up
            110  54  69 1 #Up
            111  63 105 1 #Up
            112  43 105 1 #Up
            113  35 102 1 #Down
            114  25  36 1 #Up
            115  14  24 1 #Up
            116   6  13 1 #Up

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