KEGG   COMPOUND: C22656
Entry
C22656                      Compound                               
Name
Quillaic acid 3-O-beta-D-xylosyl-1,3-(beta-D-galactosyl-1,2)-beta-D-glucuronide-28-O-beta-D-fucoside;
Quillaic acid 3-O-beta-D-Xyl-(1->3)-[beta-D-Gal-(1->2)]-beta-D-GlcA-28-O-beta-D-Fuc
Formula
C53H82O24
Exact mass
1102.5196
Mol weight
1103.20
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
2.4.1.-
LinkDB
KCF data

ATOM        77
            1   C1y C    31.4300  -14.9800
            2   C1y C    32.5500  -14.2800
            3   C1y C    30.2400  -14.2800
            4   O1a O    31.4300  -16.3800
            5   C1y C    32.5500  -12.8800
            6   O1a O    33.8100  -14.9800
            7   C1y C    30.2400  -12.8800
            8   O1a O    28.9800  -14.9800
            9   O2x O    31.4300  -12.1800
            10  C1a C    33.8100  -12.1800
            11  C1y C    11.4100  -22.7500
            12  C1y C    12.6000  -22.0500
            13  C1y C    10.2200  -22.0500
            14  O1a O    11.4100  -24.1500
            15  C1y C    12.6000  -20.6500
            16  O1a O    13.7900  -22.7500
            17  C1x C    10.2200  -20.6500
            18  O1a O     9.0300  -22.7500
            19  O2x O    11.4100  -19.9500
            20  C1y C    15.7500  -22.2600
            21  C1y C    16.9400  -22.9600
            22  O2x O    15.7500  -20.9300
            23  C1b C    14.4900  -22.9600
            24  C1y C    18.0600  -22.2600
            25  O1a O    16.9400  -24.3600
            26  C1y C    16.9400  -20.2300
            27  O1a O    14.7700  -24.3600
            28  C1y C    18.0600  -20.9300
            29  O1a O    19.2500  -22.9600
            30  O1a O    19.2500  -20.2300
            31  C1y C    13.3700  -16.6600
            32  C1y C    13.3700  -17.9900
            33  O2x O    14.5600  -15.9600
            34  C6a C    12.1100  -16.0300
            35  C1y C    14.5600  -18.6900
            36  O1a O    12.1100  -18.6900
            37  C1y C    15.7500  -16.6600
            38  O6a O    11.0600  -16.9400
            39  O6a O    12.1100  -14.6300
            40  C1y C    15.7500  -17.9900
            41  O2a O    16.9400  -18.6900
            42  C1z C    26.6000  -11.6200
            43  C1y C    25.4800  -10.9200
            44  C1y C    26.6000  -13.0200
            45  C1x C    27.8600  -10.9200
            46  C7a C    27.7900  -12.3200
            47  C2y C    24.2200  -11.6200
            48  C1x C    25.4800   -9.5200
            49  C1x C    25.4100  -13.6500
            50  O1a O    26.6000  -14.3500
            51  C1x C    27.8600   -9.5900
            52  C1z C    24.2200  -12.9500
            53  C2x C    23.1000  -10.9200
            54  C1z C    26.6700   -8.9600
            55  C1z C    23.1000  -13.6500
            56  C1a C    24.2200  -14.3500
            57  C1x C    21.9100  -11.5500
            58  C1a C    27.3700   -7.5600
            59  C1a C    25.9700   -7.6300
            60  C1y C    21.9100  -12.9500
            61  C1x C    23.1000  -15.0500
            62  C1a C    23.6600  -12.2500
            63  C1z C    20.7900  -13.6500
            64  C1x C    21.9100  -15.6100
            65  C1y C    20.7900  -15.0500
            66  C1x C    19.6000  -12.9500
            67  C1a C    20.7900  -12.2500
            68  C1z C    19.6000  -15.6800
            69  C1x C    18.4100  -13.6500
            70  C1y C    18.4100  -15.0500
            71  C4a C    20.0200  -16.9400
            72  C1a C    18.9000  -16.8000
            73  O2a O    17.2200  -15.6100
            74  O7a O    28.9800  -11.6200
            75  O6a O    27.7900  -13.6500
            76  O4a O    21.2100  -17.8500
            77  O2a O    14.5600  -20.0900
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
            11   11  12 1
            12   11  13 1
            13   11  14 1 #Up
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   17  19 1
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   28  30 1 #Down
            30   26  28 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   34  38 1
            38   34  39 2
            39   35  40 1
            40   40  41 1 #Down
            41   37  40 1
            42   42  45 1
            43   42  46 1 #Up
            44   43  47 1
            45   43  48 1
            46   44  49 1
            47   44  50 1 #Down
            48   45  51 1
            49   47  52 1
            50   47  53 2
            51   48  54 1
            52   52  55 1
            53   52  56 1 #Down
            54   53  57 1
            55   54  58 1
            56   54  59 1
            57   55  60 1
            58   55  61 1
            59   55  62 1 #Up
            60   60  63 1
            61   61  64 1
            62   63  65 1
            63   63  66 1
            64   63  67 1 #Up
            65   65  68 1
            66   66  69 1
            67   68  70 1
            68   68  71 1 #Down
            69   68  72 1 #Up
            70   70  73 1 #Up
            71   49  52 1
            72   51  54 1
            73   57  60 1
            74   64  65 1
            75   69  70 1
            76   46  74 1
            77   42  43 1
            78   46  75 2
            79   42  44 1
            80   71  76 2
            81   37  73 1 #Up
            82   26  41 1 #Up
            83   35  77 1 #Up
            84   15  77 1 #Up
            85    7  74 1 #Down

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