KEGG   COMPOUND: C10432
Entry
C10432                      Compound                               
Name
1-Caffeoyl-4-deoxyquinic acid
Formula
C16H18O8
Exact mass
338.1002
Mol weight
338.3093
Structure
Other DBs
CAS: 153444-59-8
PubChem: 12617
ChEBI: 613
KNApSAcK: C00002717
3DMET: B03840
NIKKAJI: J2.773.204F
LinkDB
KCF data

ATOM        24
            1   C8y C    19.1573  -19.0551
            2   C8y C    19.1573  -20.4375
            3   C8x C    20.3555  -21.1288
            4   C8x C    21.5467  -20.4375
            5   C8y C    21.5467  -19.0551
            6   C8x C    20.3555  -18.3638
            7   C2b C    22.7496  -18.3648
            8   C2b C    23.9444  -19.0568
            9   C7a C    25.1404  -18.3665
            10  O7a O    26.6245  -19.2139
            11  O1a O    17.9622  -18.3633
            12  O1a O    17.9622  -21.1293
            13  O6a O    25.1414  -16.9841
            14  C1x C    26.7608  -20.6068
            15  C1y C    26.7608  -21.9893
            16  C1x C    27.9592  -22.6805
            17  C1y C    29.1573  -21.9893
            18  C1x C    29.1573  -20.6068
            19  C1z C    27.9592  -19.9156
            20  C6a C    27.9608  -18.5331
            21  O6a O    29.1572  -17.8434
            22  O6a O    26.7664  -17.8404
            23  O1a O    25.5658  -22.6812
            24  O1a O    30.3533  -22.6796
BOND        25
            1     2  12 1
            2     6   1 2
            3     9  13 2
            4     5   7 1
            5     1   2 1
            6     7   8 2
            7     2   3 2
            8     8   9 1
            9    14  15 1
            10   15  16 1
            11   16  17 1
            12   17  18 1
            13   18  19 1
            14   19  14 1
            15    3   4 1
            16   19  20 1 #Up
            17    9  10 1
            18   20  21 1
            19    4   5 2
            20   20  22 2
            21   19  10 1 #Down
            22    1  11 1
            23   15  23 1 #Down
            24    5   6 1
            25   17  24 1 #Up

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