COMPOUND: C20062
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Entry
C20062 Compound
Name
2-(1,2-Epoxy-1,2-dihydrophenyl)acetyl-CoA
Formula
C29H42N7O18P3S
Exact mass
901.1520
Mol weight
901.67
Structure
Mol file
KCF file
DB search
Reaction
R09837
R09838
Pathway
map00360
Phenylalanine metabolism
map01100
Metabolic pathways
map01120
Microbial metabolism in diverse environments
Module
M00878
Phenylacetate degradation, phenylaxetate => acetyl-CoA/succinyl-CoA
Enzyme
1.14.13.149
5.3.3.18
Other DBs
PubChem:
135626528
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KCF data
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ATOM 58
1 C1b C 12.9500 -21.1400
2 C5a C 14.2100 -20.4400
3 S2a S 15.4000 -21.1400
4 C1b C 16.5900 -20.4400
5 C1b C 17.8500 -21.1400
6 N1b N 19.0400 -20.4400
7 C5a C 20.2300 -21.1400
8 C1b C 21.4900 -20.4400
9 C1b C 22.6800 -21.1400
10 N1b N 23.8700 -20.4400
11 C5a C 25.1300 -21.1400
12 C1c C 26.3200 -20.4400
13 C1d C 27.5100 -21.1400
14 C1b C 28.7000 -20.4400
15 O2b O 29.9600 -21.1400
16 O5a O 14.2100 -19.0400
17 O5a O 20.2300 -22.5400
18 O5a O 25.1300 -22.5400
19 O1a O 26.3200 -19.0400
20 C1a C 27.5100 -19.7400
21 C1a C 27.5100 -22.5400
22 P1b P 31.3600 -21.1400
23 O1c O 32.7600 -21.1400
24 O1c O 31.3600 -22.5400
25 C1y C 24.8500 -16.1700
26 C1y C 26.2500 -16.1700
27 C1y C 26.6700 -14.8400
28 O2x O 25.5500 -14.0000
29 C1y C 24.4300 -14.8400
30 C1b C 28.0000 -14.4200
31 O1a O 24.0100 -17.2900
32 O2b O 27.0900 -17.2900
33 P1b P 28.4900 -17.2900
34 O1c O 28.4900 -15.8900
35 O1c O 29.8900 -17.2900
36 O1c O 28.4900 -18.6900
37 C8y C 20.3000 -13.0200
38 C8y C 20.3000 -14.4200
39 N4y N 22.7500 -14.4200
40 C8x C 22.7500 -13.0200
41 N5x N 21.4900 -12.3200
42 C8y C 19.1100 -12.3200
43 N5x N 17.8500 -13.0200
44 C8x C 17.8500 -14.4200
45 N5x N 19.1100 -15.1200
46 N1a N 19.1100 -10.9200
47 O2b O 29.9600 -14.8400
48 P1b P 31.3600 -14.8400
49 O1c O 31.3600 -13.4400
50 O1c O 32.7600 -14.8400
51 O2c O 31.3600 -18.0600
52 C1z C 11.7600 -20.4400
53 C2x C 11.7600 -19.0400
54 C2x C 10.5000 -18.3400
55 C2x C 9.3100 -19.0400
56 C2x C 9.3100 -20.4400
57 C1y C 10.5000 -21.1400
58 O2x O 11.7600 -21.8400
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 53 54 2
57 54 55 1
58 55 56 2
59 56 57 1
60 52 57 1
61 52 58 1
62 58 57 1
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