KEGG   COMPOUND: C04275
Entry
C04275                      Compound                               

Name
1,2-Bis-O-sinapoyl-beta-D-glucose;
1,2-Bis-O-sinapoyl-beta-D-glucoside
Formula
C28H32O14
Exact mass
592.1792
Mol weight
592.5453
Structure
Reaction
Enzyme
Other DBs
PubChem: 6938
ChEBI: 27993
NIKKAJI: J2.749.615F
KCF data

ATOM        42
            1   C1y C    25.5790  -15.8708
            2   C1y C    25.5790  -14.4601
            3   C1y C    24.3544  -16.5824
            4   O7a O    26.7845  -16.5633
            5   O2x O    24.3544  -13.7614
            6   O7a O    26.7845  -13.7549
            7   C1y C    23.1490  -15.8708
            8   O1a O    24.3544  -17.9801
            9   C1y C    23.1490  -14.4601
            10  C7a C    26.7779  -12.3635
            11  O1a O    21.9372  -16.5633
            12  C1b C    21.9435  -13.7614
            13  C2b C    27.9899  -11.6647
            14  O6a O    25.5790  -11.6582
            15  O1a O    21.9435  -12.3700
            16  C2b C    29.1952  -12.3635
            17  C8y C    30.4071  -11.6647
            18  C8x C    31.6124  -12.3700
            19  C8x C    30.4006  -10.2605
            20  C8y C    32.8306  -11.6710
            21  C8y C    31.6252   -9.5617
            22  C8y C    32.8500  -10.2670
            23  O2a O    34.0361  -12.3763
            24  O2a O    31.6252   -8.1638
            25  O1a O    34.0618   -9.5744
            26  C1a C    35.1774  -11.5173
            27  C1a C    30.4199   -7.4651
            28  C7a C    28.0224  -15.8900
            29  C2b C    29.2349  -16.5900
            30  C2b C    30.4473  -15.8900
            31  C8y C    31.6597  -16.5900
            32  O6a O    27.9703  -14.4906
            33  C8x C    31.6597  -17.9899
            34  C8y C    32.8722  -18.6899
            35  C8y C    34.0846  -17.9899
            36  C8y C    34.0846  -16.5900
            37  C8x C    32.8722  -15.8900
            38  O1a O    35.3011  -18.6922
            39  O2a O    35.3011  -15.8877
            40  C1a C    36.4986  -16.5792
            41  O2a O    32.8722  -20.0897
            42  C1a C    34.1054  -20.8020
BOND        44
            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     3   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27    7   9 1
            28   21  22 1
            29    4  28 1
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   28  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   35  38 1
            41   36  39 1
            42   39  40 1
            43   34  41 1
            44   41  42 1

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