KEGG   COMPOUND: C10445Help
Entry
C10445                      Compound                               

Name
1,3-Dicaffeoylquinic acid;
Cynarin
Formula
C25H24O12
Exact mass
516.1268
Mol weight
516.4509
Structure
Mol fileKCF fileDB search
Brite
Major components of natural products [BR:br08323]
 Medicinal herbs
  Artichoke
   C10445  1,3-Dicaffeoylquinic acid
BRITE hierarchy
Other DBs
CAS: 30964-13-7
PubChem: 12628
ChEBI: 520
ChEMBL: CHEMBL487258
KNApSAcK: C00002733 C00044046
3DMET: B03851
NIKKAJI: J354.360I
LinkDB All DBs
KCF data Show

ATOM        37
            1   C1y C    30.9520  -19.4166
            2   C1y C    32.1507  -18.7239
            3   C1y C    29.7474  -18.7239
            4   C1x C    32.1507  -17.3329
            5   O1a O    33.3494  -19.4109
            6   C1x C    29.7474  -17.3329
            7   O7a O    28.6191  -19.5012
            8   C1z C    30.9520  -16.6402
            9   C6a C    30.9520  -15.2493
            10  O7a O    29.6007  -15.7291
            11  O6a O    32.1566  -14.5623
            12  O6a O    29.7532  -14.5565
            13  O1a O    30.9536  -20.7974
            14  C7a C    27.2803  -20.2052
            15  C2b C    26.0875  -19.5067
            16  O6a O    27.2803  -21.5904
            17  C2b C    24.8946  -20.2052
            18  C8y C    23.6890  -19.5067
            19  C8x C    22.4904  -20.2112
            20  C8x C    23.6833  -18.1156
            21  C8y C    21.2858  -19.5184
            22  C8x C    22.4787  -17.4346
            23  C8y C    21.2799  -18.1273
            24  O1a O    20.0859  -20.2228
            25  O1a O    20.0754  -17.4462
            26  C8y C    22.2634  -14.5357
            27  C8y C    22.2634  -15.9165
            28  C8x C    23.4673  -16.6070
            29  C8y C    24.6572  -15.9165
            30  C8x C    24.6572  -14.5357
            31  C8x C    23.4673  -13.8452
            32  O1a O    21.0697  -13.8446
            33  O1a O    21.0697  -16.5375
            34  C2b C    25.8517  -16.6060
            35  C2b C    27.0522  -15.9148
            36  C7a C    28.2468  -16.6043
            37  O6a O    28.2478  -17.9851
BOND        39
            1     9  12 2
            2     6   8 1
            3     7  14 1
            4    14  15 1
            5    14  16 2
            6    15  17 2
            7    17  18 1
            8    18  19 1
            9    18  20 2
            10   19  21 2
            11   20  22 1
            12   21  23 1
            13   21  24 1
            14   23  25 1
            15   22  23 2
            16    1  13 1 #Down
            17    1   2 1
            18    1   3 1
            19    2   4 1
            20    2   5 1 #Up
            21   26  27 1
            22   27  28 2
            23   28  29 1
            24   29  30 2
            25   30  31 1
            26   31  26 2
            27    3   6 1
            28   26  32 1
            29    3   7 1 #Down
            30   27  33 1
            31    4   8 1
            32   29  34 1
            33    8   9 1 #Up
            34   34  35 2
            35    8  10 1 #Down
            36   35  36 1
            37   36  10 1
            38    9  11 1
            39   36  37 2

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