COMPOUND: C19682
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Entry
C19682 Compound
Name
3,4-Didehydroadipyl-CoA;
cis-3,4-Dehydroadipyl-CoA
Formula
C27H42N7O19P3S
Exact mass
893.1469
Mol weight
893.65
Structure
Mol file
KCF file
DB search
Reaction
R09554
R11769
Pathway
map00362
Benzoate degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.2.1.77
Other DBs
PubChem:
135626150
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KCF data
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ATOM 57
1 C1b C 12.0400 -20.0200
2 C2b C 10.7800 -19.2500
3 C2b C 9.5200 -20.0200
4 C1b C 9.5200 -21.4200
5 C6a C 8.3300 -22.1200
6 O6a O 8.3300 -23.5200
7 O6a O 7.0700 -21.4200
8 C5a C 13.3000 -19.3200
9 S2a S 14.4900 -20.0200
10 C1b C 15.6800 -19.3200
11 C1b C 16.9400 -20.0200
12 N1b N 18.1300 -19.3200
13 C5a C 19.3200 -20.0200
14 C1b C 20.5800 -19.3200
15 C1b C 21.7700 -20.0200
16 N1b N 22.9600 -19.3200
17 C5a C 24.2200 -20.0200
18 C1c C 25.4100 -19.3200
19 C1d C 26.6000 -20.0200
20 C1b C 27.7900 -19.3200
21 O2b O 29.0500 -20.0200
22 O5a O 13.3000 -17.9200
23 O5a O 19.3200 -21.4200
24 O5a O 24.2200 -21.4200
25 O1a O 25.4100 -17.9200
26 C1a C 26.6000 -18.6200
27 C1a C 26.6000 -21.4200
28 P1b P 30.4500 -20.0200
29 O1c O 31.8500 -20.0200
30 O1c O 30.4500 -21.4200
31 C1y C 23.9400 -15.0500
32 C1y C 25.3400 -15.0500
33 C1y C 25.7600 -13.7200
34 O2x O 24.6400 -12.8800
35 C1y C 23.5200 -13.7200
36 C1b C 27.0900 -13.3000
37 O1a O 23.1000 -16.1700
38 O2b O 26.1800 -16.1700
39 P1b P 27.5800 -16.1700
40 O1c O 27.5800 -14.7700
41 O1c O 28.9800 -16.1700
42 O1c O 27.5800 -17.5700
43 C8y C 19.3900 -11.9000
44 C8y C 19.3900 -13.3000
45 N4y N 21.8400 -13.3000
46 C8x C 21.8400 -11.9000
47 N5x N 20.5800 -11.2000
48 C8y C 18.2000 -11.2000
49 N5x N 16.9400 -11.9000
50 C8x C 16.9400 -13.3000
51 N5x N 18.2000 -14.0000
52 N1a N 18.2000 -9.8000
53 O2b O 29.0500 -13.7200
54 P1b P 30.4500 -13.7200
55 O1c O 30.4500 -12.3200
56 O1c O 31.8500 -13.7200
57 O2c O 30.4500 -16.9400
BOND 59
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 2
6 5 7 1
7 1 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 8 22 2
22 13 23 2
23 17 24 2
24 18 25 1 #Down
25 19 26 1
26 19 27 1
27 21 28 1
28 28 29 2
29 28 30 1
30 31 32 1
31 32 33 1
32 33 34 1
33 34 35 1
34 31 35 1
35 33 36 1 #Down
36 31 37 1 #Up
37 32 38 1 #Up
38 38 39 1
39 39 40 1
40 39 41 1
41 39 42 2
42 43 44 2
43 44 45 1
44 45 46 1
45 46 47 2
46 43 47 1
47 43 48 1
48 48 49 2
49 49 50 1
50 50 51 2
51 44 51 1
52 48 52 1
53 35 45 1 #Down
54 36 53 1
55 53 54 1
56 54 55 1
57 54 56 2
58 54 57 1
59 28 57 1
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