| Entry |
|
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| Name |
3-Hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoyl-CoA
|
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| Formula |
C37H52N7O21P3S
|
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| Exact mass |
1055.2150
|
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| Mol weight |
1055.83
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| Structure |
|
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| Reaction |
|
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| Pathway |
| map01059 | Biosynthesis of enediyne antibiotics |
| map01110 | Biosynthesis of secondary metabolites |
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| Module |
| M00831 | Kedarcidin 2-hydroxynaphthoate moiety biosynthesis, malonyl-CoA => 3,6,8-trihydroxy-2-naphthoate => 3-hydroxy-7,8-dimethoxy-6-isopropoxy-2-naphthoyl-CoA |
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 69
1 S2a S 22.5400 -19.6000
2 C1b C 23.7300 -18.9000
3 C1b C 24.9900 -19.6000
4 N1b N 26.1800 -18.9000
5 C5a C 27.3700 -19.6000
6 C1b C 28.6300 -18.9000
7 C1b C 29.8200 -19.6000
8 N1b N 31.0100 -18.9000
9 C5a C 32.2700 -19.6000
10 C1c C 33.4600 -18.9000
11 C1d C 34.6500 -19.6000
12 C1b C 35.8400 -18.9000
13 O2b O 37.1000 -19.6000
14 O5a O 27.3700 -21.0000
15 O5a O 32.2700 -21.0000
16 O1a O 33.4600 -17.5000
17 C1a C 34.6500 -18.2000
18 C1a C 34.6500 -21.0000
19 P1b P 38.5000 -19.6000
20 O1c O 39.9000 -19.6000
21 O1c O 38.5000 -21.0000
22 C1y C 31.9900 -14.6300
23 C1y C 33.3900 -14.6300
24 C1y C 33.8100 -13.3000
25 O2x O 32.6900 -12.4600
26 C1y C 31.5700 -13.3000
27 C1b C 35.1400 -12.8800
28 O1a O 31.1500 -15.7500
29 O2b O 34.2300 -15.7500
30 P1b P 35.6300 -15.7500
31 O1c O 35.6300 -14.3500
32 O1c O 37.0300 -15.7500
33 O1c O 35.6300 -17.1500
34 C8y C 27.4400 -11.4800
35 C8y C 27.4400 -12.8800
36 N4y N 29.8900 -12.8800
37 C8x C 29.8900 -11.4800
38 N5x N 28.6300 -10.7800
39 C8y C 26.2500 -10.7800
40 N5x N 24.9900 -11.4800
41 C8x C 24.9900 -12.8800
42 N5x N 26.2500 -13.5800
43 N1a N 26.2500 -9.3800
44 O2b O 37.1000 -13.3000
45 P1b P 38.5000 -13.3000
46 O1c O 38.5000 -11.9000
47 O1c O 39.9000 -13.3000
48 O2c O 38.5000 -16.5200
49 C5a C 22.5400 -18.2000
50 O5a O 23.7300 -17.5000
51 C8y C 21.3500 -17.5000
52 C8y C 16.5200 -16.1000
53 C8y C 16.5200 -17.5000
54 C8y C 17.7100 -18.2000
55 C8y C 18.9700 -17.5000
56 C8y C 18.9700 -16.1000
57 C8x C 17.7100 -15.4000
58 C8x C 20.1600 -18.2000
59 C8y C 21.3500 -16.1000
60 C8x C 20.1600 -15.4000
61 O1a O 22.5400 -15.4000
62 O2a O 15.2600 -15.4000
63 O2a O 15.2600 -18.2000
64 C1c C 14.0700 -16.1000
65 C1a C 15.2600 -19.5300
66 O2a O 17.7100 -19.5300
67 C1a C 18.9700 -20.3000
68 C1a C 12.8800 -15.3300
69 C1a C 14.0700 -17.4300
BOND 73
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 1 49 1
52 49 50 2
53 49 51 1
54 52 53 2
55 53 54 1
56 54 55 2
57 55 56 1
58 56 57 2
59 52 57 1
60 55 58 1
61 58 51 2
62 59 60 2
63 56 60 1
64 59 61 1
65 52 62 1
66 53 63 1
67 62 64 1
68 63 65 1
69 54 66 1
70 66 67 1
71 64 68 1
72 64 69 1
73 59 51 1
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|---|
