COMPOUND: C23017
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Entry
C23017 Compound
Name
3-Oxopregnene-20-carboxyl-CoA;
3-Oxo-23,24-bisnorchol-4-en-22-oyl-CoA
Formula
C43H66N7O18P3S
Exact mass
1093.3398
Mol weight
1094.01
Structure
Mol file
KCF file
DB search
Reaction
R13471
R13472
Pathway
map00984
Steroid degradation
Enzyme
1.3.99.-
2.3.1.16
Other DBs
PubChem:
507530376
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All DBs
KCF data
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ATOM 72
1 O5a O 15.2600 -15.6100
2 C5a C 15.2600 -17.0100
3 S2a S 16.4500 -17.7100
4 C1b C 17.7100 -17.2900
5 C1b C 18.9000 -17.9900
6 N1b N 20.0200 -17.2900
7 C5a C 21.1400 -17.9900
8 C1b C 22.4000 -17.2900
9 C1b C 23.5200 -17.9900
10 N1b N 24.6400 -17.2900
11 C5a C 25.9000 -17.9900
12 C1c C 27.0200 -17.2900
13 C1d C 28.1400 -17.9900
14 C1b C 29.3300 -17.2900
15 O2b O 30.5900 -17.9900
16 O5a O 21.1400 -19.2500
17 O5a O 25.9000 -19.2500
18 O1a O 27.0200 -15.9600
19 C1a C 28.1400 -16.5900
20 C1a C 28.1400 -19.2500
21 P1b P 31.9200 -17.9900
22 O1c O 33.2500 -17.9900
23 O1c O 31.9200 -19.2500
24 C1y C 25.6200 -13.1600
25 C1y C 26.9500 -13.1600
26 C1y C 27.3700 -11.9000
27 O2x O 26.2500 -11.0600
28 C1y C 25.2000 -11.9000
29 C1b C 28.6300 -11.4800
30 O1a O 24.7800 -14.2800
31 O2b O 27.7900 -14.2800
32 P1b P 29.1200 -14.2800
33 O1c O 29.1200 -12.8800
34 O1c O 30.5200 -14.2800
35 O1c O 29.1200 -15.6100
36 C8y C 21.2100 -10.1500
37 C8y C 21.2100 -11.4800
38 N4y N 23.5900 -11.4800
39 C8x C 23.5900 -10.1500
40 N5x N 22.4000 -9.4500
41 C8y C 20.0900 -9.4500
42 N5x N 18.9000 -10.1500
43 C8x C 18.9000 -11.4800
44 N5x N 20.0900 -12.1800
45 N1a N 20.0900 -8.1200
46 O2b O 30.5900 -11.9000
47 P1b P 31.9200 -11.9000
48 O1c O 31.9200 -10.5700
49 O1c O 33.2500 -11.9000
50 O2c O 31.9200 -14.9800
51 C1x C 7.4900 -22.0500
52 C5x C 7.4900 -23.3100
53 C2x C 8.5400 -23.9400
54 C2y C 9.6600 -23.3100
55 C1z C 9.6600 -22.0500
56 C1x C 8.5400 -21.3500
57 C1x C 10.7100 -23.9400
58 C1x C 11.8300 -23.3100
59 C1y C 11.8300 -22.0500
60 C1y C 10.7100 -21.3500
61 C1y C 12.9500 -21.3500
62 C1z C 12.9500 -20.0900
63 C1x C 11.8300 -19.5300
64 C1x C 10.7100 -20.0900
65 O5x O 6.3700 -23.9400
66 C1a C 9.6600 -20.4400
67 C1a C 12.9500 -18.8300
68 C1x C 15.4000 -21.3500
69 C1x C 15.4000 -20.0900
70 C1y C 14.1400 -19.3900
71 C1c C 14.1400 -17.7100
72 C1a C 12.9500 -17.0100
BOND 78
1 1 2 2
2 2 3 1
3 4 3 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 7 16 2
16 11 17 2
17 12 18 1 #Down
18 13 19 1
19 13 20 1
20 15 21 1
21 21 22 2
22 21 23 1
23 24 25 1
24 25 26 1
25 26 27 1
26 27 28 1
27 24 28 1
28 26 29 1 #Down
29 24 30 1 #Up
30 25 31 1 #Up
31 31 32 1
32 32 33 1
33 32 34 1
34 32 35 2
35 36 37 2
36 37 38 1
37 28 38 1 #Down
38 38 39 1
39 39 40 2
40 36 40 1
41 36 41 1
42 41 42 2
43 42 43 1
44 43 44 2
45 37 44 1
46 41 45 1
47 29 46 1
48 46 47 1
49 47 48 1
50 47 49 2
51 47 50 1
52 21 50 1
53 51 52 1
54 52 53 1
55 53 54 2
56 54 55 1
57 55 56 1
58 51 56 1
59 54 57 1
60 57 58 1
61 58 59 1
62 59 60 1
63 55 60 1
64 59 61 1
65 61 62 1
66 62 63 1
67 63 64 1
68 60 64 1
69 52 65 2
70 55 66 1 #Up
71 62 67 1 #Up
72 68 69 1
73 69 70 1
74 62 70 1
75 61 68 1
76 70 71 1
77 71 72 1 #Down
78 2 71 1
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