COMPOUND: C19945
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Entry
C19945 Compound
Name
3-Oxo-5,6-dehydrosuberyl-CoA;
3-Oxo-5,6-didehydrosuberoyl-CoA
Formula
C29H44N7O20P3S
Exact mass
935.1575
Mol weight
935.68
Structure
Mol file
KCF file
DB search
Reaction
R09820
R09839
Pathway
map00360
Phenylalanine metabolism
map01100
Metabolic pathways
map01120
Microbial metabolism in diverse environments
Module
M00878
Phenylacetate degradation, phenylaxetate => acetyl-CoA/succinyl-CoA
Enzyme
1.2.1.91
2.3.1.223
Other DBs
PubChem:
135626411
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KCF data
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ATOM 60
1 C1b C 22.4700 -25.3400
2 C5a C 23.7300 -24.6400
3 S2a S 24.9200 -25.3400
4 C1b C 26.1100 -24.6400
5 C1b C 27.3700 -25.3400
6 N1b N 28.5600 -24.6400
7 C5a C 29.7500 -25.3400
8 C1b C 31.0100 -24.6400
9 C1b C 32.2000 -25.3400
10 N1b N 33.3900 -24.6400
11 C5a C 34.6500 -25.3400
12 C1c C 35.8400 -24.6400
13 C1d C 37.0300 -25.3400
14 C1b C 38.2200 -24.6400
15 O2b O 39.4800 -25.3400
16 O5a O 23.7300 -23.2400
17 O5a O 29.7500 -26.7400
18 O5a O 34.6500 -26.7400
19 O1a O 35.8400 -23.2400
20 C1a C 37.0300 -23.9400
21 C1a C 37.0300 -26.7400
22 P1b P 40.8800 -25.3400
23 O1c O 42.2800 -25.3400
24 O1c O 40.8800 -26.7400
25 C1y C 34.3700 -20.3700
26 C1y C 35.7700 -20.3700
27 C1y C 36.1900 -19.0400
28 O2x O 35.0700 -18.2000
29 C1y C 33.9500 -19.0400
30 C1b C 37.5200 -18.6200
31 O1a O 33.5300 -21.4900
32 O2b O 36.6100 -21.4900
33 P1b P 38.0100 -21.4900
34 O1c O 38.0100 -20.0900
35 O1c O 39.4100 -21.4900
36 O1c O 38.0100 -22.8900
37 C8y C 29.8200 -17.2200
38 C8y C 29.8200 -18.6200
39 N4y N 32.2700 -18.6200
40 C8x C 32.2700 -17.2200
41 N5x N 31.0100 -16.5200
42 C8y C 28.6300 -16.5200
43 N5x N 27.3700 -17.2200
44 C8x C 27.3700 -18.6200
45 N5x N 28.6300 -19.3200
46 N1a N 28.6300 -15.1200
47 O2b O 39.4800 -19.0400
48 P1b P 40.8800 -19.0400
49 O1c O 40.8800 -17.6400
50 O1c O 42.2800 -19.0400
51 O2c O 40.8800 -22.2600
52 C5a C 21.2800 -24.6400
53 C1b C 20.0900 -25.3400
54 O5a O 21.2800 -23.2400
55 C2b C 18.9000 -24.6400
56 C2b C 17.7100 -25.3400
57 C1b C 17.7100 -26.7400
58 C6a C 16.5200 -27.4400
59 O6a O 15.3300 -26.7400
60 O6a O 16.5200 -28.8400
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 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 1
56 52 54 2
57 53 55 1
58 55 56 2
59 56 57 1
60 57 58 1
61 58 59 1
62 58 60 2
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