| Entry |
|
|---|
| Name |
3,6-Dimethylsalicylyl-CoA
|
|---|
| Formula |
C30H44N7O18P3S
|
|---|
| Exact mass |
915.1676
|
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| Mol weight |
915.6927
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| Structure |
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| Reaction |
|
|---|
| Pathway |
| map01059 | Biosynthesis of enediyne antibiotics |
| map01110 | Biosynthesis of secondary metabolites |
|
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| Module |
| M00829 | 3,6-Dimethylsalicylyl-CoA biosynthesis, malonyl-CoA => 6-methylsalicylate => 3,6-dimethylsalicylyl-CoA |
|
|---|
| Enzyme |
2.1.1.-
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 59
1 S2a S 11.7600 -18.8300
2 C1b C 12.9500 -18.1300
3 C1b C 14.2100 -18.8300
4 N1b N 15.4000 -18.1300
5 C5a C 16.5900 -18.8300
6 C1b C 17.8500 -18.1300
7 C1b C 19.0400 -18.8300
8 N1b N 20.2300 -18.1300
9 C5a C 21.4900 -18.8300
10 C1c C 22.6800 -18.1300
11 C1d C 23.8700 -18.8300
12 C1b C 25.0600 -18.1300
13 O2b O 26.3200 -18.8300
14 O5a O 16.5900 -20.2300
15 O5a O 21.4900 -20.2300
16 O1a O 22.6800 -16.7300
17 C1a C 23.8700 -17.4300
18 C1a C 23.8700 -20.2300
19 P1b P 27.7200 -18.8300
20 O1c O 29.1200 -18.8300
21 O1c O 27.7200 -20.2300
22 C1y C 21.2100 -13.8600
23 C1y C 22.6100 -13.8600
24 C1y C 23.0300 -12.5300
25 O2x O 21.9100 -11.6900
26 C1y C 20.7900 -12.5300
27 C1b C 24.3600 -12.1100
28 O1a O 20.3700 -14.9800
29 O2b O 23.4500 -14.9800
30 P1b P 24.8500 -14.9800
31 O1c O 24.8500 -13.5800
32 O1c O 26.2500 -14.9800
33 O1c O 24.8500 -16.3800
34 C8y C 16.6600 -10.7100
35 C8y C 16.6600 -12.1100
36 N4y N 19.1100 -12.1100
37 C8x C 19.1100 -10.7100
38 N5x N 17.8500 -10.0100
39 C8y C 15.4700 -10.0100
40 N5x N 14.2100 -10.7100
41 C8x C 14.2100 -12.1100
42 N5x N 15.4700 -12.8100
43 N1a N 15.4700 -8.6100
44 O2b O 26.3200 -12.5300
45 P1b P 27.7200 -12.5300
46 O1c O 27.7200 -11.1300
47 O1c O 29.1200 -12.5300
48 O2c O 27.7200 -15.7500
49 C5a C 10.5700 -19.5300
50 O5a O 9.3800 -18.8300
51 C8y C 10.5700 -20.9300
52 C8y C 9.3576 -21.6300
53 C8x C 9.3576 -23.0300
54 C8x C 10.5700 -23.7300
55 C8y C 11.7824 -23.0300
56 C8y C 11.7824 -21.6300
57 C1a C 8.1621 -20.9396
58 O1a O 12.9779 -20.9396
59 C1a C 12.9779 -23.7204
BOND 62
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 5 14 2
14 9 15 2
15 10 16 1 #Down
16 11 17 1
17 11 18 1
18 13 19 1
19 19 20 2
20 19 21 1
21 22 23 1
22 23 24 1
23 24 25 1
24 25 26 1
25 22 26 1
26 24 27 1 #Down
27 22 28 1 #Up
28 23 29 1 #Up
29 29 30 1
30 30 31 1
31 30 32 1
32 30 33 2
33 34 35 2
34 35 36 1
35 36 37 1
36 37 38 2
37 34 38 1
38 34 39 1
39 39 40 2
40 40 41 1
41 41 42 2
42 35 42 1
43 39 43 1
44 26 36 1 #Down
45 27 44 1
46 44 45 1
47 45 46 1
48 45 47 2
49 45 48 1
50 19 48 1
51 49 1 1
52 49 50 2
53 49 51 1
54 51 52 2
55 52 53 1
56 53 54 2
57 54 55 1
58 55 56 2
59 51 56 1
60 52 57 1
61 56 58 1
62 55 59 1
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