KEGG   COMPOUND: C02927
Entry
C02927                      Compound                               
Name
2-Caffeoylisocitrate;
(E)-Caffeoylisocitrate
Formula
C15H14O10
Exact mass
354.0587
Mol weight
354.2657
Structure
Reaction
Enzyme
Other DBs
PubChem: 5849
ChEBI: 16166 176358
NIKKAJI: J2.673.752D
KCF data

ATOM        25
            1   C1c C    28.3895  -20.6535
            2   C1c C    29.6003  -19.9516
            3   O7a O    27.1787  -19.9516
            4   C6a C    28.3895  -22.0515
            5   C1b C    29.6063  -18.5537
            6   C6a C    30.8112  -20.6535
            7   C7a C    25.9678  -20.6476
            8   O6a O    29.6003  -22.7534
            9   O6a O    27.1729  -22.7476
            10  C6a C    28.3954  -17.8517
            11  O6a O    30.8112  -22.0574
            12  O6a O    32.0277  -19.9576
            13  C2b C    24.7570  -19.9458
            14  O6a O    25.9621  -22.0515
            15  O6a O    28.3954  -16.4536
            16  O6a O    27.1787  -18.5537
            17  C2b C    23.5404  -20.6476
            18  C8y C    22.3280  -19.9476
            19  C8x C    22.3280  -18.5500
            20  C8y C    21.1155  -17.8500
            21  C8y C    19.9031  -18.5500
            22  C8x C    19.9031  -19.9476
            23  C8x C    21.1155  -20.6476
            24  O1a O    21.1155  -16.4500
            25  O1a O    18.6907  -17.8500
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   10  16 2
            16   13  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   20  24 1
            25   21  25 1

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