| | COMPOUND: C11948 | |
Entry |
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Name |
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA
|
Formula |
C31H50N7O18P3S
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Exact mass |
933.2146
|
Mol weight |
933.7511
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Structure |
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Reaction |
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Pathway |
map00907 | Pinene, camphor and geraniol degradation |
|
Enzyme |
1.1.-.- 2.3.1.-
|
Other DBs |
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KCF data |
ATOM 60
1 S2a S 27.9300 -27.5800
2 C1b C 29.1200 -26.8800
3 C1b C 30.3800 -27.5800
4 N1b N 31.5700 -26.8800
5 C5a C 32.7600 -27.5800
6 C1b C 34.0200 -26.8800
7 C1b C 35.2100 -27.5800
8 N1b N 36.4000 -26.8800
9 C5a C 37.6600 -27.5800
10 C1c C 38.8500 -26.8800
11 C1d C 40.0400 -27.5800
12 C1b C 41.2300 -26.8800
13 O2b O 42.4900 -27.5800
14 O5a O 32.7600 -28.9800
15 O5a O 37.6600 -28.9800
16 O1a O 38.8500 -25.4800
17 C1a C 40.0400 -26.1800
18 C1a C 40.0400 -28.9800
19 P1b P 43.8900 -27.5800
20 O1c O 45.2900 -27.5800
21 O1c O 43.8900 -28.9800
22 C1y C 37.3800 -22.6100
23 C1y C 38.7800 -22.6100
24 C1y C 39.2000 -21.2800
25 O2x O 38.0800 -20.4400
26 C1y C 36.9600 -21.2800
27 C1b C 40.5300 -20.8600
28 O1a O 36.5400 -23.7300
29 O2b O 39.6200 -23.7300
30 P1b P 41.0200 -23.7300
31 O1c O 41.0200 -22.3300
32 O1c O 42.4200 -23.7300
33 O1c O 41.0200 -25.1300
34 C8y C 32.8300 -19.4600
35 C8y C 32.8300 -20.8600
36 N4y N 35.2800 -20.8600
37 C8x C 35.2800 -19.4600
38 N5x N 34.0200 -18.7600
39 C8y C 31.6400 -18.7600
40 N5x N 30.3800 -19.4600
41 C8x C 30.3800 -20.8600
42 N5x N 31.6400 -21.5600
43 N1a N 31.6400 -17.3600
44 O2b O 42.4900 -21.2800
45 P1b P 43.8900 -21.2800
46 O1c O 43.8900 -19.8800
47 O1c O 45.2900 -21.2800
48 O2c O 43.8900 -24.5000
49 C1c C 26.8800 -29.7500
50 C1a C 25.6900 -30.3100
51 C5a C 28.1400 -30.4500
52 C1b C 28.1400 -31.8500
53 C2c C 26.8800 -32.5500
54 C1c C 26.8800 -33.9500
55 C1a C 28.1400 -34.6500
56 C1a C 25.6900 -34.6500
57 C2a C 25.6900 -31.8500
58 C5a C 26.8800 -28.3500
59 O5a O 25.6200 -27.7900
60 O5a O 29.3300 -29.6800
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 50 1 #Either
52 49 51 1
53 51 52 1
54 52 53 1
55 53 54 1
56 54 55 1
57 54 56 1
58 53 57 2
59 49 58 1
60 58 1 1
61 58 59 2
62 51 60 2
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