COMPOUND: C19683
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Entry
C19683 Compound
Name
3,4-Didehydroadipyl-CoA semialdehyde;
cis-3,4-Dehydroadipyl-CoA semialdehyde;
(3Z)-6-Oxohex-3-enoyl-CoA
Formula
C27H42N7O18P3S
Exact mass
877.1520
Mol weight
877.65
Structure
Mol file
KCF file
DB search
Reaction
R09554
R09556
Pathway
map00362
Benzoate degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.2.1.77
4.1.2.44
Other DBs
PubChem:
135626151
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KCF data
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ATOM 56
1 C1b C 13.5100 -20.7900
2 C5a C 14.7700 -20.0900
3 S2a S 15.9600 -20.7900
4 C1b C 17.1500 -20.0900
5 C1b C 18.4100 -20.7900
6 N1b N 19.6000 -20.0900
7 C5a C 20.7900 -20.7900
8 C1b C 22.0500 -20.0900
9 C1b C 23.2400 -20.7900
10 N1b N 24.4300 -20.0900
11 C5a C 25.6900 -20.7900
12 C1c C 26.8800 -20.0900
13 C1d C 28.0700 -20.7900
14 C1b C 29.2600 -20.0900
15 O2b O 30.5200 -20.7900
16 O5a O 14.7700 -18.6900
17 O5a O 20.7900 -22.1900
18 O5a O 25.6900 -22.1900
19 O1a O 26.8800 -18.6900
20 C1a C 28.0700 -19.3900
21 C1a C 28.0700 -22.1900
22 P1b P 31.9200 -20.7900
23 O1c O 33.3200 -20.7900
24 O1c O 31.9200 -22.1900
25 C1y C 25.4100 -15.8200
26 C1y C 26.8100 -15.8200
27 C1y C 27.2300 -14.4900
28 O2x O 26.1100 -13.6500
29 C1y C 24.9900 -14.4900
30 C1b C 28.5600 -14.0700
31 O1a O 24.5700 -16.9400
32 O2b O 27.6500 -16.9400
33 P1b P 29.0500 -16.9400
34 O1c O 29.0500 -15.5400
35 O1c O 30.4500 -16.9400
36 O1c O 29.0500 -18.3400
37 C8y C 20.8600 -12.6700
38 C8y C 20.8600 -14.0700
39 N4y N 23.3100 -14.0700
40 C8x C 23.3100 -12.6700
41 N5x N 22.0500 -11.9700
42 C8y C 19.6700 -11.9700
43 N5x N 18.4100 -12.6700
44 C8x C 18.4100 -14.0700
45 N5x N 19.6700 -14.7700
46 N1a N 19.6700 -10.5700
47 O2b O 30.5200 -14.4900
48 P1b P 31.9200 -14.4900
49 O1c O 31.9200 -13.0900
50 O1c O 33.3200 -14.4900
51 O2c O 31.9200 -17.7100
52 C2b C 12.3200 -20.0900
53 C2b C 11.1300 -20.7900
54 C1b C 11.1300 -22.1900
55 C4a C 9.8700 -22.8900
56 O4a O 8.6800 -22.1900
BOND 58
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 13 14 1
14 14 15 1
15 2 16 2
16 7 17 2
17 11 18 2
18 12 19 1 #Down
19 13 20 1
20 13 21 1
21 15 22 1
22 22 23 2
23 22 24 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 25 29 1
29 27 30 1 #Down
30 25 31 1 #Up
31 26 32 1 #Up
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 2
36 37 38 2
37 38 39 1
38 39 40 1
39 40 41 2
40 37 41 1
41 37 42 1
42 42 43 2
43 43 44 1
44 44 45 2
45 38 45 1
46 42 46 1
47 29 39 1 #Down
48 30 47 1
49 47 48 1
50 48 49 1
51 48 50 2
52 48 51 1
53 22 51 1
54 1 52 1
55 52 53 2
56 53 54 1
57 54 55 1
58 55 56 2
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