KEGG   COMPOUND: C22666
Entry
C22666                      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-(beta-D-glucosyl-1,3)-alpha-L-rhamnosyl-1,2-(alpha-L-rhamnosyl-1,3)-4-O-acetyl-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)-[beta-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->3)]-4-O-acetyl-beta-D-Fuc;
QS-7
Formula
C83H130O46
Exact mass
1862.7833
Mol weight
1863.89
Structure
Reaction
R13165
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
Brite
Secondary metabolites in pathway maps [br08011.html]
 Biosynthetic pathways and modules of secondary metabolites
  C22666
Dietary phytochemicals [br08012.html]
 Other phytochemicals
  C22666
Other DBs
PubChem: 497620025
LinkDB
KCF data

ATOM        129
            1   C1y C    28.3500  -20.3700
            2   C1y C    28.3500  -21.7700
            3   O2x O    27.1600  -19.6700
            4   C1b C    29.6100  -19.6700
            5   C1y C    27.1600  -22.4700
            6   O1a O    29.6100  -22.4700
            7   C1y C    25.9000  -20.3700
            8   O1a O    30.6600  -20.5800
            9   C1y C    25.9000  -21.7700
            10  O1a O    27.1600  -23.8700
            11  O1a O    24.7100  -22.4700
            12  C1y C    31.1500  -18.2000
            13  C1y C    32.3400  -17.5000
            14  C1y C    29.9600  -17.5000
            15  O1a O    31.1500  -19.6000
            16  C1y C    32.3400  -16.1000
            17  O1a O    33.6000  -18.2000
            18  C1y C    29.9600  -16.1000
            19  O1a O    28.7000  -18.2000
            20  O2x O    31.1500  -15.4000
            21  C1a C    33.6000  -15.4000
            22  C1z C    21.0000  -25.2000
            23  C1y C    22.4000  -25.2000
            24  C1x C    20.5100  -23.8700
            25  C1b C    19.6000  -24.5000
            26  O1a O    20.1600  -26.3200
            27  C1y C    22.8200  -23.8700
            28  O1a O    23.1700  -26.3200
            29  O2x O    21.7000  -23.0300
            30  O1a O    18.4800  -25.2000
            31  C1y C    22.0500  -21.1400
            32  C1y C    22.4700  -19.8100
            33  C1y C    20.6500  -21.4200
            34  O2a O    22.9600  -22.1900
            35  C1y C    21.5600  -18.8300
            36  O1a O    23.7300  -19.9500
            37  C1x C    19.7400  -20.3700
            38  O1a O    20.2300  -22.7500
            39  O2x O    20.2300  -19.1100
            40  C1y C    24.3600  -17.1500
            41  C1y C    23.1700  -16.4500
            42  C1y C    25.6200  -16.4500
            43  O2a O    24.5700  -18.4100
            44  C1y C    23.1700  -15.1200
            45  O2a O    21.9800  -17.1500
            46  C1y C    25.6200  -15.1200
            47  O1a O    26.8100  -17.1500
            48  O2x O    24.3600  -14.4200
            49  C1a C    21.9800  -14.4200
            50  C1y C    28.5600  -13.0900
            51  C1y C    29.6800  -12.3900
            52  C1y C    27.3700  -12.3900
            53  O2a O    28.5600  -14.4900
            54  C1y C    29.6800  -10.9900
            55  O7a O    31.1500  -13.7200
            56  C1y C    27.3700  -10.9900
            57  O2a O    26.1100  -13.0900
            58  O2x O    28.5600  -10.2900
            59  C1a C    30.9400  -10.2900
            60  C1y C     8.6100  -20.7900
            61  C1y C     9.8000  -20.0900
            62  C1y C     7.4200  -20.0900
            63  O1a O     8.6100  -22.1900
            64  C1y C     9.8000  -18.6900
            65  O1a O    10.9900  -20.7900
            66  C1x C     7.4200  -18.6900
            67  O1a O     6.3000  -20.7900
            68  O2x O     8.6100  -17.9900
            69  C1y C    12.9500  -20.3000
            70  C1y C    14.1400  -21.0000
            71  O2x O    12.9500  -18.9700
            72  C1b C    11.6900  -21.0000
            73  C1y C    15.2600  -20.3000
            74  O1a O    14.1400  -22.4000
            75  C1y C    14.1400  -18.2700
            76  O1a O    11.9700  -22.4000
            77  C1y C    15.2600  -18.9700
            78  O1a O    16.4500  -21.0000
            79  O1a O    16.4500  -18.2700
            80  C1y C    10.5700  -14.7700
            81  C1y C    10.5700  -16.1000
            82  O2x O    11.7600  -14.0700
            83  C6a C     9.3100  -14.1400
            84  C1y C    11.7600  -16.7300
            85  O1a O     9.3100  -16.7300
            86  C1y C    12.9500  -14.7700
            87  O6a O     8.2600  -15.0500
            88  O6a O     9.3100  -12.7400
            89  C1y C    12.9500  -16.1000
            90  O2a O    14.1400  -16.7300
            91  C1z C    23.7300   -9.7300
            92  C1y C    22.6100   -9.0300
            93  C1y C    23.7300  -11.1300
            94  C1x C    24.9900   -9.0300
            95  C7a C    24.9200  -10.4300
            96  C2y C    21.3500   -9.7300
            97  C1x C    22.6100   -7.6300
            98  C1x C    22.5400  -11.7600
            99  O1a O    23.7300  -12.4600
            100 C1x C    24.9900   -7.7000
            101 C1z C    21.3500  -11.0600
            102 C2x C    20.2300   -9.0300
            103 C1z C    23.8000   -7.0700
            104 C1z C    20.2300  -11.7600
            105 C1a C    21.3500  -12.4600
            106 C1x C    19.1100   -9.6600
            107 C1a C    24.5000   -5.6700
            108 C1a C    23.1000   -5.7400
            109 C1y C    19.1100  -11.0600
            110 C1x C    20.2300  -13.1600
            111 C1a C    20.7900  -10.3600
            112 C1z C    17.9900  -11.7600
            113 C1x C    19.1100  -13.7200
            114 C1y C    17.9900  -13.1600
            115 C1x C    16.8000  -11.0600
            116 C1a C    17.9900  -10.3600
            117 C1z C    16.8000  -13.7900
            118 C1x C    15.6100  -11.7600
            119 C1y C    15.6100  -13.1600
            120 C4a C    17.2200  -15.0500
            121 C1a C    16.1000  -14.9100
            122 O2a O    14.4200  -13.7200
            123 O7a O    26.1100   -9.7300
            124 O6a O    24.9200  -11.7600
            125 O4a O    18.4100  -15.9600
            126 O2a O    11.7600  -18.1300
            127 C7a C    32.3400  -12.9500
            128 C1a C    33.6000  -13.5800
            129 O6a O    32.3400  -11.5500
BOND        142
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    7   9 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Up
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   16  21 1 #Up
            21   18  20 1
            22   22  23 1
            23   22  24 1
            24   22  25 1 #Up
            25   22  26 1 #Down
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   25  30 1
            30   27  29 1
            31   31  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1
            37   33  38 1 #Down
            38   35  39 1
            39   37  39 1
            40   40  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1
            44   41  45 1 #Up
            45   42  46 1
            46   42  47 1 #Down
            47   44  48 1
            48   44  49 1 #Down
            49   46  48 1
            50   50  51 1
            51   50  52 1
            52   50  53 1 #Down
            53   51  54 1
            54   51  55 1 #Down
            55   52  56 1
            56   52  57 1 #Up
            57   54  58 1
            58   54  59 1 #Down
            59   56  58 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   62  67 1 #Down
            67   64  68 1
            68   66  68 1
            69   69  70 1
            70   69  71 1
            71   69  72 1 #Up
            72   70  73 1
            73   70  74 1 #Up
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   73  78 1 #Up
            78   77  79 1 #Down
            79   75  77 1
            80   80  81 1
            81   80  82 1
            82   80  83 1 #Up
            83   81  84 1
            84   81  85 1 #Down
            85   82  86 1
            86   83  87 1
            87   83  88 2
            88   84  89 1
            89   89  90 1 #Down
            90   86  89 1
            91   91  94 1
            92   91  95 1 #Up
            93   92  96 1
            94   92  97 1
            95   93  98 1
            96   93  99 1 #Down
            97   94 100 1
            98   96 101 1
            99   96 102 2
            100  97 103 1
            101 101 104 1
            102 101 105 1 #Down
            103 102 106 1
            104 103 107 1
            105 103 108 1
            106 104 109 1
            107 104 110 1
            108 104 111 1 #Up
            109 109 112 1
            110 110 113 1
            111 112 114 1
            112 112 115 1
            113 112 116 1 #Up
            114 114 117 1
            115 115 118 1
            116 117 119 1
            117 117 120 1 #Down
            118 117 121 1 #Up
            119 119 122 1 #Up
            120  98 101 1
            121 100 103 1
            122 106 109 1
            123 113 114 1
            124 118 119 1
            125  95 123 1
            126  91  92 1
            127  95 124 2
            128  91  93 1
            129 120 125 2
            130  86 122 1 #Up
            131  75  90 1 #Up
            132  84 126 1 #Up
            133  64 126 1 #Up
            134  56 123 1 #Down
            135  46  57 1 #Up
            136  35  45 1 #Up
            137  27  34 1 #Up
            138  18  53 1 #Down
            139  55 127 1
            140 127 128 1
            141 127 129 2
            142   7  43 1 #Down

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