COMPOUND: C23025
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Entry
C23025 Compound
Name
7-Carboxy-4-methyl-3,5-dioxoheptanoyl-CoA
Formula
C30H46N7O21P3S
Exact mass
965.1680
Mol weight
965.71
Structure
Mol file
KCF file
DB search
Reaction
R13486
R13487
Pathway
map00984
Steroid degradation
map01120
Microbial metabolism in diverse environments
Other DBs
PubChem:
507530384
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KCF data
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ATOM 62
1 S2a S 14.9100 -19.6700
2 C1b C 17.0800 -19.6700
3 C1b C 18.3400 -20.3700
4 N1b N 19.5300 -19.6700
5 C5a C 20.7200 -20.3700
6 C1b C 21.9800 -19.6700
7 C1b C 23.1700 -20.3700
8 N1b N 24.3600 -19.6700
9 C5a C 25.6200 -20.3700
10 C1c C 26.8100 -19.6700
11 C1d C 28.0000 -20.3700
12 C1b C 29.1900 -19.6700
13 O2b O 30.4500 -20.3700
14 O5a O 20.7200 -21.7700
15 O5a O 25.6200 -21.7700
16 O1a O 26.8100 -18.2700
17 C1a C 28.0000 -18.9700
18 C1a C 28.0000 -21.7700
19 P1b P 31.8500 -20.3700
20 O1c O 33.2500 -20.3700
21 O1c O 31.8500 -21.7700
22 C1y C 25.3400 -15.4000
23 C1y C 26.7400 -15.4000
24 C1y C 27.1600 -14.0700
25 O2x O 26.0400 -13.2300
26 C1y C 24.9200 -14.0700
27 C1b C 28.4900 -13.6500
28 O1a O 24.5000 -16.5200
29 O2b O 27.5800 -16.5200
30 P1b P 28.9800 -16.5200
31 O1c O 28.9800 -15.1200
32 O1c O 30.3800 -16.5200
33 O1c O 28.9800 -17.9200
34 C8y C 20.7900 -12.2500
35 C8y C 20.7900 -13.6500
36 N4y N 23.2400 -13.6500
37 C8x C 23.2400 -12.2500
38 N5x N 21.9800 -11.5500
39 C8y C 19.6000 -11.5500
40 N5x N 18.3400 -12.2500
41 C8x C 18.3400 -13.6500
42 N5x N 19.6000 -14.3500
43 N1a N 19.6000 -10.1500
44 O2b O 30.4500 -14.0700
45 P1b P 31.8500 -14.0700
46 O1c O 31.8500 -12.6700
47 O1c O 33.2500 -14.0700
48 O2c O 31.8500 -17.2900
49 C5a C 13.6500 -18.9700
50 O5a O 13.6500 -17.5700
51 C1b C 12.4600 -19.6700
52 C5a C 11.2000 -18.9700
53 C1c C 10.0100 -19.7400
54 C5a C 8.8200 -19.0400
55 C1b C 7.6300 -19.7400
56 C1b C 6.4400 -19.0400
57 C6a C 5.2500 -19.7400
58 O6a O 3.9900 -19.0400
59 C1a C 10.0100 -21.1400
60 O5a O 8.8200 -17.6400
61 O6a O 5.2500 -21.1400
62 O5a O 11.2230 -17.5708
BOND 64
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 49 1 1
52 49 50 2
53 49 51 1
54 51 52 1
55 52 53 1
56 53 54 1
57 54 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 53 59 1
62 54 60 2
63 57 61 2
64 52 62 2
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