COMPOUND: C23010
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Entry
C23010 Compound
Name
3-Oxocholest-4,24-dien-26-oyl-CoA
Formula
C48H74N7O18P3S
Exact mass
1161.4024
Mol weight
1162.12
Structure
Mol file
KCF file
DB search
Reaction
R13463
R13465
Pathway
map00984
Steroid degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.3.99.- 4.2.1.-
Other DBs
PubChem:
507530369
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All DBs
KCF data
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ATOM 77
1 S2a S 17.7119 -17.8788
2 C1b C 18.8509 -17.2088
3 C1b C 20.0570 -17.8788
4 N1b N 21.1960 -17.2088
5 C5a C 22.3351 -17.8788
6 C1b C 23.5411 -17.2088
7 C1b C 24.6802 -17.8788
8 N1b N 25.8192 -17.2088
9 C5a C 27.0253 -17.8788
10 C1c C 28.1643 -17.2088
11 C1d C 29.3034 -17.8788
12 C1b C 30.4424 -17.2088
13 O2b O 31.6486 -17.8788
14 O5a O 22.3351 -19.2189
15 O5a O 27.0253 -19.2189
16 O1a O 28.1643 -15.8688
17 C1a C 29.3034 -16.5388
18 C1a C 29.3034 -19.2189
19 P1b P 32.9886 -17.8788
20 O1c O 34.3287 -17.8788
21 O1c O 32.9886 -19.2189
22 C1y C 26.7572 -13.1216
23 C1y C 28.0973 -13.1216
24 C1y C 28.4993 -11.8486
25 O2x O 27.4273 -11.0445
26 C1y C 26.3552 -11.8486
27 C1b C 29.7724 -11.4466
28 O1a O 25.9532 -14.1937
29 O2b O 28.9013 -14.1937
30 P1b P 30.2414 -14.1937
31 O1c O 30.2414 -12.8536
32 O1c O 31.5816 -14.1937
33 O1c O 30.2414 -15.5337
34 C8y C 22.4021 -10.1065
35 C8y C 22.4021 -11.4466
36 N4y N 24.7472 -11.4466
37 C8x C 24.7472 -10.1065
38 N5x N 23.5411 -9.4365
39 C8y C 21.2630 -9.4365
40 N5x N 20.0570 -10.1065
41 C8x C 20.0570 -11.4466
42 N5x N 21.2630 -12.1166
43 N1a N 21.2630 -8.0964
44 O2b O 31.6486 -11.8486
45 P1b P 32.9886 -11.8486
46 O1c O 32.9886 -10.5085
47 O1c O 34.3287 -11.8486
48 O2c O 32.9886 -14.9307
49 C1x C 4.1103 -21.8990
50 C5x C 4.1103 -23.1721
51 C2x C 5.2493 -23.8421
52 C2y C 6.3884 -23.1721
53 C1z C 6.3884 -21.8990
54 C1x C 5.2493 -21.2290
55 C1x C 7.5274 -23.8421
56 C1x C 8.6665 -23.1721
57 C1y C 8.6665 -21.8990
58 C1y C 7.5274 -21.2290
59 C1y C 9.8055 -21.2290
60 C1z C 9.8055 -19.8889
61 C1x C 8.6665 -19.2189
62 C1x C 7.5274 -19.8889
63 C1x C 12.0836 -21.2290
64 C1x C 12.0836 -19.8889
65 C1y C 10.9446 -19.2189
66 O5x O 2.9712 -23.8421
67 C1a C 6.3884 -20.5590
68 C1a C 9.8055 -18.5489
69 C1c C 10.9446 -17.9458
70 C1b C 12.0836 -17.2758
71 C1a C 9.8055 -17.2758
72 C1b C 13.2227 -17.8788
73 C2b C 14.2947 -17.2758
74 C2c C 15.4338 -17.8788
75 C5a C 16.5728 -17.2758
76 C1a C 15.4338 -19.2189
77 O5a O 16.5728 -15.9358
BOND 83
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 2
80 74 75 1
81 74 76 1
82 75 1 1
83 75 77 2
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