COMPOUND: C23021
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Entry
C23021 Compound
Name
9-Carboxy-6-methyl-3,7-dioxononanoyl-CoA;
6-Methyl-3,7-dioxodecanedioyl-CoA
Formula
C32H50N7O21P3S
Exact mass
993.1993
Mol weight
993.76
Structure
Mol file
KCF file
DB search
Reaction
R13482
R13483
Pathway
map00984
Steroid degradation
map01120
Microbial metabolism in diverse environments
Enzyme
2.3.1.16
4.1.-.-
Other DBs
PubChem:
507530380
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KCF data
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ATOM 64
1 S2a S 23.8000 -16.7300
2 C1b C 25.9700 -16.7300
3 C1b C 27.2300 -17.4300
4 N1b N 28.4200 -16.7300
5 C5a C 29.6100 -17.4300
6 C1b C 30.8700 -16.7300
7 C1b C 32.0600 -17.4300
8 N1b N 33.2500 -16.7300
9 C5a C 34.5100 -17.4300
10 C1c C 35.7000 -16.7300
11 C1d C 36.8900 -17.4300
12 C1b C 38.0800 -16.7300
13 O2b O 39.3400 -17.4300
14 O5a O 29.6100 -18.8300
15 O5a O 34.5100 -18.8300
16 O1a O 35.7000 -15.3300
17 C1a C 36.8900 -16.0300
18 C1a C 36.8900 -18.8300
19 P1b P 40.7400 -17.4300
20 O1c O 42.1400 -17.4300
21 O1c O 40.7400 -18.8300
22 C1y C 34.2300 -12.4600
23 C1y C 35.6300 -12.4600
24 C1y C 36.0500 -11.1300
25 O2x O 34.9300 -10.2900
26 C1y C 33.8100 -11.1300
27 C1b C 37.3800 -10.7100
28 O1a O 33.3900 -13.5800
29 O2b O 36.4700 -13.5800
30 P1b P 37.8700 -13.5800
31 O1c O 37.8700 -12.1800
32 O1c O 39.2700 -13.5800
33 O1c O 37.8700 -14.9800
34 C8y C 29.6800 -9.3100
35 C8y C 29.6800 -10.7100
36 N4y N 32.1300 -10.7100
37 C8x C 32.1300 -9.3100
38 N5x N 30.8700 -8.6100
39 C8y C 28.4900 -8.6100
40 N5x N 27.2300 -9.3100
41 C8x C 27.2300 -10.7100
42 N5x N 28.4900 -11.4100
43 N1a N 28.4900 -7.2100
44 O2b O 39.3400 -11.1300
45 P1b P 40.7400 -11.1300
46 O1c O 40.7400 -9.7300
47 O1c O 42.1400 -11.1300
48 O2c O 40.7400 -14.3500
49 C5a C 22.5400 -16.0300
50 O5a O 22.5400 -14.6300
51 C1b C 21.3334 -16.7400
52 C5a C 20.1237 -16.0547
53 C1b C 18.9034 -16.7730
54 O5a O 20.1124 -14.6302
55 C1b C 17.6942 -16.0887
56 C1c C 16.4948 -16.7951
57 C5a C 15.2976 -16.1176
58 C1a C 16.5068 -18.1999
59 C1b C 14.1230 -16.8093
60 O5a O 15.3550 -14.7007
61 C1b C 12.9136 -16.1247
62 C6a C 11.6937 -16.8435
63 O6a O 10.4838 -16.1593
64 O6a O 11.7065 -18.2699
BOND 66
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 52 54 2
57 53 55 1
58 55 56 1
59 56 57 1
60 56 58 1
61 57 59 1
62 57 60 2
63 59 61 1
64 61 62 1
65 62 63 1
66 62 64 2
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