COMPOUND: C18298
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Entry
C18298 Compound
Name
5a,11a-Dehydrochlortetracycline;
Dehydrochlortetracycline;
5a,11a-Dehydro-7-chlorotetracycline
Formula
C22H21ClN2O8
Exact mass
476.0986
Mol weight
476.8637
Structure
Mol file
KCF file
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PubChem:
103061480
ChEBI:
81649
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KCF data
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ATOM 33
1 C2y C 27.5289 -17.0349
2 C2y C 27.5405 -15.6345
3 C5x C 28.7367 -17.7410
4 C5x C 26.3151 -17.7293
5 C1x C 28.7599 -14.9401
6 C1z C 26.3268 -14.9227
7 C1z C 29.9503 -17.0524
8 O5x O 28.7950 -19.1414
9 C8y C 25.1073 -17.0233
10 O5x O 26.3035 -19.1179
11 C1y C 29.9677 -15.6519
12 C8y C 25.1132 -15.6229
13 C5x C 31.1464 -17.7643
14 O1a O 29.9327 -18.4469
15 C8y C 23.8995 -17.7235
16 C1y C 31.1814 -14.9694
17 C8y C 23.8995 -14.9168
18 C2y C 32.4359 -17.0874
19 O5x O 31.1232 -19.1705
20 C8x C 22.6799 -17.0233
21 O1a O 23.8995 -19.1238
22 C2y C 32.3834 -15.6870
23 N1c N 31.1755 -13.5690
24 C8x C 22.6799 -15.6229
25 C5a C 33.5739 -17.8051
26 O1a O 33.6147 -15.0044
27 N1a N 34.7992 -17.1224
28 O5a O 33.6205 -19.2055
29 C1a C 29.9587 -12.8733
30 C1a C 32.3695 -12.8731
31 C1a C 26.6893 -13.5699
32 O1a O 25.6266 -13.7099
33 X Cl 23.9011 -13.5103
BOND 36
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 1
9 4 10 2
10 5 11 1
11 6 12 1
12 7 13 1
13 7 14 1 #Down
14 9 15 1
15 11 16 1
16 12 17 1
17 13 18 1
18 13 19 2
19 15 20 2
20 15 21 1
21 16 22 1
22 16 23 1 #Down
23 17 24 2
24 18 25 1
25 22 26 1
26 25 27 1
27 25 28 2
28 7 11 1
29 9 12 2
30 18 22 2
31 20 24 1
32 23 29 1
33 23 30 1
34 6 31 1 #Down
35 6 32 1 #Up
36 17 33 1
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