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
Enzyme
1.3.99.- 4.2.1.-
Other DBs
PubChem:
507530369
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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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