COMPOUND: C21185
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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
400.38
Structure
Mol file
KCF file
DB search
Reaction
R11212
Enzyme
1.14.14.132
Other DBs
CAS:
6559-91-7
PubChem:
315431308
PDB-CCD:
89O
[
PDBj
]
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KCF data
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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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