KEGG   COMPOUND: C10708Help
Entry
C10708                      Compound                               

Name
Mallotophenone
Formula
C21H24O8
Exact mass
404.1471
Mol weight
404.4105
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 98569-63-2
PubChem: 12891
ChEBI: 6657
ChEMBL: CHEMBL504060
KNApSAcK: C00002702
3DMET: B04079
NIKKAJI: J174.750I
LinkDB All DBs
KCF data Show

ATOM        29
            1   C8y C    23.7819  -18.8368
            2   C8y C    23.7819  -20.1899
            3   C8y C    24.9510  -20.8662
            4   C8y C    26.1271  -20.1899
            5   C8y C    26.1271  -18.8368
            6   C8y C    24.9510  -18.1529
            7   C5a C    24.9528  -16.7998
            8   C1a C    26.1339  -16.1250
            9   O5a O    23.7873  -16.1219
            10  O1a O    22.6020  -18.1524
            11  C1a C    22.6020  -20.8669
            12  O2a O    24.9528  -22.2264
            13  C1a C    23.7873  -22.8974
            14  O1a O    27.3008  -18.1540
            15  C1b C    27.9750  -21.0142
            16  C8y C    29.8497  -18.9142
            17  C8y C    29.8497  -20.2673
            18  C8y C    31.0328  -20.9439
            19  C8y C    32.1949  -20.2673
            20  C8y C    32.1949  -18.9142
            21  C8y C    31.0328  -18.2306
            22  O1a O    28.6767  -18.2301
            23  C5a C    31.0345  -16.8775
            24  C1a C    32.2017  -16.2025
            25  O5a O    29.8551  -16.1994
            26  O2a O    31.0345  -22.3041
            27  C1a C    32.2017  -22.9789
            28  C1a C    33.3757  -20.9430
            29  O1a O    33.3757  -18.2316
BOND        30
            1     6   7 1
            2    15   4 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     7   9 2
            7     3   4 2
            8     1  10 1
            9    16  17 2
            10   17  18 1
            11   18  19 2
            12   19  20 1
            13   20  21 2
            14   21  16 1
            15    4   5 1
            16   16  22 1
            17    2  11 1
            18   21  23 1
            19    5   6 2
            20   23  24 1
            21    3  12 1
            22   23  25 2
            23    6   1 1
            24   18  26 1
            25   12  13 1
            26   26  27 1
            27   19  28 1
            28    5  14 1
            29   20  29 1
            30   15  17 1

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