COMPOUND: C21470
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Entry
C21470 Compound
Name
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oyl-CoA
Formula
C45H68N7O19P3S
Exact mass
1135.3504
Mol weight
1136.0432
Structure
Mol file
KCF file
DB search
Reaction
R11565
R12108
Enzyme
1.3.1.114
4.2.1.106
Other DBs
PubChem:
329970422
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KCF data
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ATOM 75
1 C1b C 49.4153 -17.3554
2 C1b C 50.6049 -18.0552
3 N1b N 51.7246 -17.3554
4 C5a C 52.8444 -18.0552
5 C1b C 54.1040 -17.3554
6 C1b C 55.2237 -18.0552
7 N1b N 56.3434 -17.3554
8 C5a C 57.6031 -18.0552
9 C1c C 58.7228 -17.3554
10 C1d C 59.8425 -18.0552
11 C1b C 61.0322 -17.3554
12 O2b O 62.2918 -18.0552
13 O5a O 52.8444 -19.3149
14 O5a O 57.6031 -19.3149
15 O1a O 58.7228 -16.0257
16 C1a C 59.8425 -16.6556
17 C1a C 59.8425 -19.3149
18 P1b P 63.6215 -18.0552
19 O1c O 64.9511 -18.0552
20 O1c O 63.6215 -19.3149
21 C1y C 57.3232 -13.2265
22 C1y C 58.6528 -13.2265
23 C1y C 59.0727 -11.9668
24 O2x O 57.9530 -11.1270
25 C1y C 56.9033 -11.9668
26 C1b C 60.3324 -11.5469
27 O1a O 56.4834 -14.3462
28 O2b O 59.4926 -14.3462
29 P1b P 60.8222 -14.3462
30 O1c O 60.8222 -12.9466
31 O1c O 62.2219 -14.3462
32 O1c O 60.8222 -15.6758
33 C8y C 52.9143 -10.2173
34 C8y C 52.9143 -11.5469
35 N4y N 55.2937 -11.5469
36 C8x C 55.2937 -10.2173
37 N5x N 54.1040 -9.5175
38 C8y C 51.7946 -9.5175
39 N5x N 50.6049 -10.2173
40 C8x C 50.6049 -11.5469
41 N5x N 51.7946 -12.2467
42 N1a N 51.7946 -8.1878
43 O2b O 62.2918 -11.9668
44 P1b P 63.6215 -11.9668
45 O1c O 63.6215 -10.6372
46 O1c O 64.9511 -11.9668
47 O2c O 63.6215 -15.0460
48 C1x C 36.8226 -22.0442
49 C5x C 36.8226 -23.3039
50 C2x C 37.8723 -23.9337
51 C2y C 38.9920 -23.3039
52 C1z C 38.9920 -22.0442
53 C1x C 37.8723 -21.3444
54 C2x C 40.0418 -23.9337
55 C2x C 41.1614 -23.3039
56 C1y C 41.1614 -22.0442
57 C1y C 40.0418 -21.3444
58 C1y C 42.2812 -21.3444
59 C1z C 42.2812 -20.0847
60 C1y C 41.1614 -19.5249
61 C1x C 40.0418 -20.0847
62 O5x O 35.7029 -23.9337
63 C1a C 38.9920 -20.4346
64 C1a C 42.2813 -18.8252
65 O1a O 41.2314 -18.4053
66 C1x C 44.7061 -21.3444
67 C1x C 44.7061 -20.0847
68 C1y C 43.4936 -19.3847
69 C1b C 44.7061 -17.0047
70 C1c C 43.4936 -17.7047
71 C1a C 42.2812 -17.0047
72 C1b C 45.9185 -17.7047
73 O5a O 46.9700 -15.8856
74 C5a C 46.9700 -17.0753
75 S2a S 48.1824 -17.7753
BOND 81
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 4 13 2
13 8 14 2
14 9 15 1 #Down
15 10 16 1
16 10 17 1
17 12 18 1
18 18 19 2
19 18 20 1
20 21 22 1
21 22 23 1
22 23 24 1
23 24 25 1
24 21 25 1
25 23 26 1 #Down
26 21 27 1 #Up
27 22 28 1 #Up
28 28 29 1
29 29 30 1
30 29 31 1
31 29 32 2
32 33 34 2
33 34 35 1
34 25 35 1 #Down
35 35 36 1
36 36 37 2
37 33 37 1
38 33 38 1
39 38 39 2
40 39 40 1
41 40 41 2
42 34 41 1
43 38 42 1
44 26 43 1
45 43 44 1
46 44 45 1
47 44 46 2
48 44 47 1
49 18 47 1
50 48 49 1
51 49 50 1
52 50 51 2
53 51 52 1
54 52 53 1
55 48 53 1
56 51 54 1
57 54 55 2
58 55 56 1
59 56 57 1
60 52 57 1
61 56 58 1
62 58 59 1
63 59 60 1
64 60 61 1
65 57 61 1
66 49 62 2
67 52 63 1 #Up
68 59 64 1 #Up
69 60 65 1 #Down
70 66 67 1
71 67 68 1
72 59 68 1
73 58 66 1
74 69 70 1
75 68 70 1
76 70 71 1 #Down
77 69 72 1
78 73 74 2
79 72 74 1
80 74 75 1
81 1 75 1
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