COMPOUND: C23013
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Entry
C23013 Compound
Name
3,24-Dioxocholest-4-en-26-oyl-CoA
Formula
C48H74N7O19P3S
Exact mass
1177.3973
Mol weight
1178.12
Structure
Mol file
KCF file
DB search
Reaction
R13466
R13467
Pathway
map00984
Steroid degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.1.1.-
2.3.1.16
Other DBs
PubChem:
507530372
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KCF data
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ATOM 78
1 S2a S 17.7139 -17.8808
2 C1b C 18.8530 -17.2108
3 C1b C 20.0593 -17.8808
4 N1b N 21.1984 -17.2108
5 C5a C 22.3376 -17.8808
6 C1b C 23.5438 -17.2108
7 C1b C 24.6830 -17.8808
8 N1b N 25.8221 -17.2108
9 C5a C 27.0284 -17.8808
10 C1c C 28.1675 -17.2108
11 C1d C 29.3067 -17.8808
12 C1b C 30.4459 -17.2108
13 O2b O 31.6522 -17.8808
14 O5a O 22.3376 -19.2211
15 O5a O 27.0284 -19.2211
16 O1a O 28.1675 -15.8706
17 C1a C 29.3067 -16.5407
18 C1a C 29.3067 -19.2211
19 P1b P 32.9923 -17.8808
20 O1c O 34.3326 -17.8808
21 O1c O 32.9923 -19.2211
22 C1y C 26.7602 -13.1231
23 C1y C 28.1005 -13.1231
24 C1y C 28.5025 -11.8499
25 O2x O 27.4304 -11.0458
26 C1y C 26.3582 -11.8499
27 C1b C 29.7758 -11.4479
28 O1a O 25.9561 -14.1953
29 O2b O 28.9046 -14.1953
30 P1b P 30.2448 -14.1953
31 O1c O 30.2448 -12.8551
32 O1c O 31.5852 -14.1953
33 O1c O 30.2448 -15.5355
34 C8y C 22.4046 -10.1076
35 C8y C 22.4046 -11.4479
36 N4y N 24.7500 -11.4479
37 C8x C 24.7500 -10.1076
38 N5x N 23.5438 -9.4376
39 C8y C 21.2654 -9.4376
40 N5x N 20.0593 -10.1076
41 C8x C 20.0593 -11.4479
42 N5x N 21.2654 -12.1180
43 N1a N 21.2654 -8.0973
44 O2b O 31.6522 -11.8499
45 P1b P 32.9923 -11.8499
46 O1c O 32.9923 -10.5097
47 O1c O 34.3326 -11.8499
48 O2c O 32.9923 -14.9324
49 C1x C 4.1108 -21.9015
50 C5x C 4.1108 -23.1747
51 C2x C 5.2499 -23.8448
52 C2y C 6.3891 -23.1747
53 C1z C 6.3891 -21.9015
54 C1x C 5.2499 -21.2314
55 C1x C 7.5283 -23.8448
56 C1x C 8.6675 -23.1747
57 C1y C 8.6675 -21.9015
58 C1y C 7.5283 -21.2314
59 C1y C 9.8066 -21.2314
60 C1z C 9.8066 -19.8912
61 C1x C 8.6675 -19.2211
62 C1x C 7.5283 -19.8912
63 C1x C 12.0850 -21.2314
64 C1x C 12.0850 -19.8912
65 C1y C 10.9458 -19.2211
66 O5x O 2.9715 -23.8448
67 C1a C 6.3891 -20.5613
68 C1a C 9.8066 -18.5510
69 C1c C 10.9458 -17.9478
70 C1b C 12.0850 -17.2778
71 C1a C 9.8066 -17.2778
72 C1b C 13.2242 -17.8808
73 C5a C 14.2963 -17.2778
74 C1c C 15.4356 -17.8808
75 C5a C 16.5747 -17.2778
76 C1a C 15.4356 -19.2211
77 O5a O 16.5747 -15.9376
78 O5a O 14.2785 -15.8918
BOND 84
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 50 1
52 50 51 1
53 51 52 2
54 52 53 1
55 53 54 1
56 49 54 1
57 52 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 53 58 1
62 57 59 1
63 59 60 1
64 60 61 1
65 61 62 1
66 58 62 1
67 59 63 1
68 63 64 1
69 64 65 1
70 60 65 1
71 50 66 2
72 53 67 1 #Up
73 60 68 1 #Up
74 65 69 1
75 69 70 1
76 69 71 1 #Down
77 70 72 1
78 72 73 1
79 73 74 1
80 74 75 1
81 74 76 1
82 75 1 1
83 75 77 2
84 73 78 2
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