KEGG   COMPOUND: C21185
Entry
C21185                      Compound                               

Name
4'-Demethylepipodophyllotoxin;
(-)-4'-Demethylepipodophyllotoxin;
(5R,5aR,8aR,9S)-9-Hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Formula
C21H20O8
Exact mass
400.1158
Mol weight
400.3787
Structure
Reaction
Enzyme
Other DBs
CAS: 6559-91-7
PubChem: 315431308
ChEMBL: CHEMBL31929
PDB-CCD: 89O[PDBj]
KCF data

ATOM        29
            1   C1y C    19.7378  -15.1168
            2   C8y C    18.5336  -14.4103
            3   C1y C    20.9539  -14.4277
            4   C8y C    19.7321  -16.5138
            5   C8y C    18.5395  -13.0131
            6   C8x C    17.3292  -15.1111
            7   C1y C    20.9598  -13.0248
            8   C7x C    22.2867  -14.8600
            9   C8x C    18.5162  -17.1984
            10  C8x C    20.9364  -17.2101
            11  C1y C    19.7495  -12.3227
            12  C8x C    17.3292  -12.3169
            13  C8y C    16.1191  -14.4103
            14  C1x C    22.2925  -12.5972
            15  O7x O    23.1102  -13.7315
            16  O6a O    22.7130  -16.1928
            17  C8y C    18.5802  -18.5955
            18  C8y C    20.9305  -18.6072
            19  C8y C    16.1191  -13.0131
            20  O2x O    14.7863  -14.8425
            21  C8y C    19.7144  -19.3021
            22  O2a O    17.2884  -19.2847
            23  O2a O    22.1408  -19.3138
            24  O2x O    14.7923  -12.5739
            25  C1x C    13.9629  -13.7081
            26  O1a O    19.7728  -20.6991
            27  C1a C    16.0724  -18.5781
            28  C1a C    23.3567  -18.6246
            29  O1a O    19.7545  -10.9201
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   12  19 2
            19   13  20 1
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28    7  11 1
            29   13  19 1
            30   14  15 1
            31   18  21 1
            32   24  25 1
            33   11  29 1 #Up

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