KEGG   COMPOUND: C22661
Entry
C22661                      Compound                               
Name
Quillaic acid 3-O-alpha-L-rhamnosyl-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-alpha-L-Rha-(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
C65H102O32
Exact mass
1394.6354
Mol weight
1395.48
Structure
Reaction
R13160 R13163 R13164
Pathway
map00999  Biosynthesis of various plant secondary metabolites
Enzyme
2.4.2.-
Other DBs
PubChem: 497620020
LinkDB
KCF data

ATOM        97
            1   C1y C    22.4670  -23.2433
            2   C1y C    22.9532  -21.9236
            3   C1y C    21.1473  -23.5211
            4   O1a O    23.4394  -24.2851
            5   C1y C    22.0503  -20.8818
            6   O1a O    24.1339  -22.0625
            7   C1x C    20.2444  -22.4792
            8   O1a O    20.6612  -24.8407
            9   O2x O    20.6612  -21.1596
            10  C1y C    24.4329  -19.1975
            11  C1y C    23.2460  -18.4995
            12  C1y C    25.6197  -18.4995
            13  O1a O    24.4329  -20.5938
            14  C1y C    23.2460  -17.1032
            15  O2a O    22.0592  -19.1975
            16  C1y C    25.6197  -17.1032
            17  O1a O    26.8762  -19.1975
            18  O2x O    24.4329  -16.4051
            19  C1a C    22.0592  -16.4051
            20  C1y C    28.4830  -14.7635
            21  C1y C    29.6612  -14.0704
            22  C1y C    27.3047  -14.0704
            23  O1a O    28.4830  -16.1497
            24  C1y C    29.6612  -12.6844
            25  O1a O    30.9087  -14.7635
            26  C1y C    27.3047  -12.6844
            27  O2a O    26.0571  -14.7635
            28  O2x O    28.4830  -11.9913
            29  C1a C    30.9087  -11.9913
            30  C1y C     8.6607  -22.8727
            31  C1y C     7.4824  -22.1796
            32  C1y C     9.8390  -22.1796
            33  O1a O     8.6607  -24.2588
            34  C1y C     7.4824  -20.7934
            35  O1a O     6.3042  -22.8727
            36  C1y C     9.8390  -20.7934
            37  O1a O    11.0172  -22.8727
            38  O2x O     8.6607  -20.1003
            39  C1a C     6.3042  -20.1003
            40  C1y C    13.0271  -22.2489
            41  C1y C    14.2054  -22.9420
            42  O2x O    13.0271  -20.8627
            43  C1b C    11.8489  -22.9420
            44  C1y C    15.3837  -22.2489
            45  O1a O    14.2054  -24.3282
            46  C1y C    14.2054  -20.1696
            47  O1a O    12.1261  -24.2588
            48  C1y C    15.3837  -20.8627
            49  O1a O    16.6312  -22.9420
            50  O1a O    16.6312  -20.1696
            51  C1y C    10.7400  -16.6349
            52  C1y C    10.7400  -18.0210
            53  O2x O    11.8489  -15.9418
            54  C6a C     9.4924  -16.0111
            55  C1y C    11.8489  -18.7141
            56  O1a O     9.4924  -18.7141
            57  C1y C    13.0271  -16.6349
            58  O6a O     8.4528  -16.9121
            59  O6a O     9.4924  -14.5556
            60  C1y C    13.0271  -18.0210
            61  O2a O    14.2054  -18.7141
            62  C1z C    23.9086  -11.5753
            63  C1y C    22.7997  -10.8821
            64  C1y C    23.9086  -12.9615
            65  C1x C    25.0869  -11.0209
            66  C7a C    25.0869  -12.2684
            67  C2y C    21.5521  -11.5753
            68  C1x C    22.7997   -9.5654
            69  C1x C    22.7304  -13.5854
            70  O1a O    23.9086  -14.2784
            71  C1x C    25.0869   -9.6347
            72  C1z C    21.5521  -12.8923
            73  C2x C    20.4432  -10.8821
            74  C1z C    23.9780   -8.9417
            75  C1z C    20.3739  -13.5854
            76  C1a C    21.5521  -14.2784
            77  C1x C    19.1956  -11.5061
            78  C1a C    24.6710   -7.5555
            79  C1a C    23.2849   -7.6247
            80  C1y C    19.1956  -12.8923
            81  C1x C    20.3739  -14.9715
            82  C1a C    20.9976  -12.1992
            83  C1z C    18.0867  -13.5854
            84  C1x C    19.1956  -15.5953
            85  C1y C    18.0867  -14.9715
            86  C1x C    16.9084  -12.8923
            87  C1a C    18.0867  -12.1992
            88  C1z C    16.9084  -15.5953
            89  C1x C    15.7302  -13.5854
            90  C1y C    15.7302  -14.9715
            91  C4a C    17.3242  -16.9121
            92  C1a C    16.2153  -16.7735
            93  O2a O    14.5519  -15.5953
            94  O7a O    26.2651  -11.5753
            95  O6a O    25.0869  -13.5854
            96  O4a O    18.5025  -17.8825
            97  O2a O    11.8489  -20.0311
BOND        107
            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 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   32  37 1 #Down
            37   34  38 1
            38   34  39 1 #Down
            39   36  38 1
            40   40  41 1
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   41  45 1 #Up
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Up
            49   48  50 1 #Down
            50   46  48 1
            51   51  52 1
            52   51  53 1
            53   51  54 1 #Up
            54   52  55 1
            55   52  56 1 #Down
            56   53  57 1
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1 #Down
            61   57  60 1
            62   62  65 1
            63   62  66 1 #Up
            64   63  67 1
            65   63  68 1
            66   64  69 1
            67   64  70 1 #Down
            68   65  71 1
            69   67  72 1
            70   67  73 2
            71   68  74 1
            72   72  75 1
            73   72  76 1 #Down
            74   73  77 1
            75   74  78 1
            76   74  79 1
            77   75  80 1
            78   75  81 1
            79   75  82 1 #Up
            80   80  83 1
            81   81  84 1
            82   83  85 1
            83   83  86 1
            84   83  87 1 #Up
            85   85  88 1
            86   86  89 1
            87   88  90 1
            88   88  91 1 #Down
            89   88  92 1 #Up
            90   90  93 1 #Up
            91   69  72 1
            92   71  74 1
            93   77  80 1
            94   84  85 1
            95   89  90 1
            96   66  94 1
            97   62  63 1
            98   66  95 2
            99   62  64 1
            100  91  96 2
            101  57  93 1 #Up
            102  46  61 1 #Up
            103  55  97 1 #Up
            104  36  97 1 #Up
            105  26  94 1 #Down
            106  16  27 1 #Up
            107   5  15 1 #Up

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