KEGG   COMPOUND: C10431
Entry
C10431                      Compound                               
Name
Caffeic acid 3-glucoside
Formula
C15H18O9
Exact mass
342.0951
Mol weight
342.298
Structure
Other DBs
CAS: 24959-81-7
PubChem: 12616
ChEBI: 3293
KNApSAcK: C00002716
3DMET: B03839
NIKKAJI: J391.847E
LinkDB
KCF data

ATOM        24
            1   C8x C    30.7055  -16.2254
            2   C8y C    30.7055  -17.6230
            3   C8y C    31.9186  -18.3218
            4   C8x C    33.1249  -17.6230
            5   C8x C    33.1249  -16.2254
            6   C8y C    31.9186  -15.5267
            7   O2a O    29.4955  -18.3153
            8   O1a O    31.9205  -19.7193
            9   C2b C    31.9205  -14.1291
            10  C2b C    33.1317  -13.4318
            11  C6a C    33.1334  -12.0343
            12  O6a O    31.9240  -11.3340
            13  C1y C    28.2804  -19.0117
            14  O2x O    27.0655  -18.3165
            15  C1y C    28.2804  -20.4194
            16  C1y C    25.8446  -19.0175
            17  C1y C    27.0712  -21.1321
            18  O1a O    29.4957  -21.0660
            19  C1y C    25.8446  -20.4254
            20  C1b C    24.6297  -18.3165
            21  O1a O    27.0712  -22.5341
            22  O1a O    24.6297  -21.1321
            23  O1a O    23.4088  -19.0175
            24  O6a O    34.3446  -11.3370
BOND        25
            1    11  12 1
            2     6   1 2
            3     2   7 1
            4     1   2 1
            5     3   8 1
            6     2   3 2
            7     6   9 1
            8     3   4 1
            9     9  10 2
            10    4   5 2
            11   10  11 1
            12   13   7 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   17  19 1
            24    5   6 1
            25   11  24 2

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