| Entry |
|
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| Name |
N-Demethyl-desepoxyansamitocin P-3;
N-Demethyl-desepoxy-AP-3
|
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| Formula |
C31H41ClN2O8
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|---|
| Exact mass |
604.2551
|
|---|
| Mol weight |
605.1188
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| Structure |
|
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| Reaction |
|
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| Pathway |
| map01110 | Biosynthesis of secondary metabolites |
|
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| Brite |
Lipids [BR:br08002]
PK Polyketides
PK05 Ansamycins and related polyketides
C20137 N-Demethyl-desepoxyansamitocin P-3
|
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| Other DBs |
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| KCF data |
ATOM 42
1 C8y C 13.8181 -14.8586
2 C8x C 13.8181 -16.2518
3 C8y C 15.0025 -16.9484
4 C8x C 16.2564 -16.2518
5 C8y C 16.2564 -14.8586
6 C8y C 15.0025 -14.1619
7 C1y C 23.5017 -16.2518
8 C1x C 22.2478 -16.9484
9 C1z C 22.2478 -18.3417
10 C1y C 21.0634 -19.0384
11 C2x C 19.8095 -18.3417
12 C2x C 18.6250 -19.0384
13 C2x C 17.4408 -18.3417
14 C2y C 16.1869 -19.0384
15 O2a O 21.0634 -20.4318
16 C1x C 15.0025 -18.3417
17 C1a C 16.1869 -20.4318
18 C1y C 23.5017 -14.8586
19 N1x N 17.2317 -13.6742
20 C5x C 18.6250 -13.6742
21 C1x C 19.3218 -12.4202
22 C1y C 20.7152 -12.4202
23 C2y C 21.4118 -13.6045
24 C2x C 22.8050 -13.6045
25 O5x O 19.3218 -14.8586
26 O7a O 21.4118 -11.2359
27 C1a C 20.7152 -14.7888
28 C1a C 24.8252 -14.5101
29 O2a O 12.6087 -14.1668
30 X Cl 14.9854 -12.7686
31 C1a C 19.8539 -21.1235
32 C1a C 11.3713 -14.8874
33 N1x N 23.4596 -19.0414
34 C7x C 24.6716 -18.3417
35 O7x O 24.6716 -16.9484
36 O6a O 25.8995 -19.0510
37 O1a O 22.2478 -19.7412
38 C7a C 22.8198 -11.2471
39 C1c C 23.5196 -10.0573
40 O6a O 23.5200 -12.4824
41 C1a C 24.9200 -10.0686
42 C1a C 22.8391 -8.8567
BOND 44
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 2
12 12 13 1
13 13 14 2
14 10 15 1 #Down
15 14 16 1
16 16 3 1
17 14 17 1
18 7 18 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 2
24 24 18 1
25 20 25 2
26 22 26 1 #Down
27 23 27 1
28 18 28 1 #Down
29 5 19 1
30 1 29 1
31 6 30 1
32 15 31 1
33 29 32 1
34 9 33 1
35 33 34 1
36 34 35 1
37 7 35 1
38 34 36 2
39 9 37 1 #Down
40 26 38 1
41 38 39 1
42 38 40 2
43 39 41 1
44 39 42 1
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