 | | COMPOUND: C09818 | |
| Entry |
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| Name |
E-Phenylitaconyl-CoA;
(E)-2-Benzylidenesuccinyl-CoA;
(E)-Benzylidenesuccinyl-CoA
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| Formula |
C32H44N7O19P3S
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| Exact mass |
955.1626
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| Mol weight |
955.7135
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| Structure |
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| Reaction |
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| Pathway |
| map01120 | Microbial metabolism in diverse environments |
| map01220 | Degradation of aromatic compounds |
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| Module |
| M00418 | Toluene degradation, anaerobic, toluene => benzoyl-CoA |
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| Enzyme |
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| Other DBs |
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| KCF data |
ATOM 62
1 S2a S 14.2800 -23.5200
2 C1b C 15.4700 -22.8200
3 C1b C 16.7300 -23.5200
4 N1b N 17.9200 -22.8200
5 C5a C 19.1100 -23.5200
6 C1b C 20.3700 -22.8200
7 C1b C 21.5600 -23.5200
8 N1b N 22.7500 -22.8200
9 C5a C 24.0100 -23.5200
10 C1c C 25.2000 -22.8200
11 C1d C 26.3900 -23.5200
12 C1b C 27.5800 -22.8200
13 O2b O 28.8400 -23.5200
14 O5a O 19.1100 -24.9200
15 O5a O 24.0100 -24.9200
16 O1a O 25.2000 -21.4200
17 C1a C 26.3900 -22.1200
18 C1a C 26.3900 -24.9200
19 P1b P 30.2400 -23.5200
20 O1c O 31.6400 -23.5200
21 O1c O 30.2400 -24.9200
22 C1y C 23.7300 -18.5500
23 C1y C 25.1300 -18.5500
24 C1y C 25.5500 -17.2200
25 O2x O 24.4300 -16.3800
26 C1y C 23.3100 -17.2200
27 C1b C 26.8800 -16.8000
28 O1a O 22.8900 -19.6700
29 O2b O 25.9700 -19.6700
30 P1b P 27.3700 -19.6700
31 O1c O 27.3700 -18.2700
32 O1c O 28.7700 -19.6700
33 O1c O 27.3700 -21.0700
34 C8y C 19.1800 -15.4000
35 C8y C 19.1800 -16.8000
36 N4y N 21.6300 -16.8000
37 C8x C 21.6300 -15.4000
38 N5x N 20.3700 -14.7000
39 C8y C 17.9900 -14.7000
40 N5x N 16.7300 -15.4000
41 C8x C 16.7300 -16.8000
42 N5x N 17.9900 -17.5000
43 N1a N 17.9900 -13.3000
44 O2b O 28.8400 -17.2200
45 P1b P 30.2400 -17.2200
46 O1c O 30.2400 -15.8200
47 O1c O 31.6400 -17.2200
48 O2c O 30.2400 -20.4400
49 C5a C 13.1600 -22.8900
50 C2c C 12.0400 -23.5200
51 O5a O 13.1600 -21.5600
52 C2b C 12.0400 -25.1300
53 C1b C 10.9200 -22.8900
54 C6a C 9.8000 -23.5200
55 O6a O 9.8000 -24.7100
56 O6a O 8.6800 -22.8900
57 C8y C 10.8500 -25.8300
58 C8x C 10.7800 -27.2300
59 C8x C 9.5900 -27.8600
60 C8x C 8.4000 -27.2300
61 C8x C 8.4000 -25.8300
62 C8x C 9.5900 -25.1300
BOND 65
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 1
53 49 51 2
54 50 52 2
55 50 53 1
56 53 54 1
57 54 55 2
58 54 56 1
59 52 57 1
60 57 58 2
61 58 59 1
62 59 60 2
63 60 61 1
64 61 62 2
65 57 62 1
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