| | COMPOUND: C17689 | |
Entry |
|
Name |
Ursodeoxycholoyl-CoA;
3alpha,7beta-Dihydroxy-5beta-cholanoyl-CoA
|
Formula |
C45H74N7O19P3S
|
Exact mass |
1141.3973
|
Mol weight |
1142.0908
|
Structure |
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Pathway |
map00121 | Secondary bile acid biosynthesis |
|
Other DBs |
|
KCF data |
ATOM 75
1 C1y C 10.7100 -21.9800
2 C1y C 9.7300 -22.5400
3 C1z C 10.7800 -20.7200
4 C1x C 13.0200 -21.9800
5 C1y C 8.6100 -21.9800
6 C1y C 9.7300 -23.8700
7 C1y C 11.9000 -20.0200
8 C1x C 9.7300 -20.0900
9 C1a C 10.7800 -19.3900
10 C1x C 13.0200 -20.7200
11 C1z C 7.4900 -22.6100
12 C1x C 8.6100 -20.7200
13 C1x C 8.6100 -24.5000
14 O1a O 10.8500 -24.5000
15 C1c C 11.9000 -18.7600
16 C1y C 7.4900 -23.8700
17 C1x C 6.3700 -21.9800
18 C1a C 7.4900 -21.2800
19 C1b C 13.0900 -18.0600
20 C1x C 6.4400 -24.5700
21 C1x C 5.3200 -22.6100
22 C1b C 14.2100 -18.6900
23 C1y C 5.3200 -23.8700
24 O1a O 4.2000 -24.5700
25 C1a C 10.8500 -17.9900
26 C5a C 15.4700 -17.9900
27 S2a S 16.6600 -18.6900
28 C1b C 17.8500 -17.9900
29 C1b C 19.1100 -18.6900
30 N1b N 20.3000 -17.9900
31 C5a C 21.4900 -18.6900
32 C1b C 22.7500 -17.9900
33 C1b C 23.9400 -18.6900
34 N1b N 25.1300 -17.9900
35 C5a C 26.3900 -18.6900
36 C1c C 27.5800 -17.9900
37 C1d C 28.7700 -18.6900
38 C1b C 29.9600 -17.9900
39 O2b O 31.2200 -18.6900
40 O5a O 15.4700 -16.5900
41 O5a O 21.4900 -20.0900
42 O5a O 26.3900 -20.0900
43 O1a O 27.5800 -16.5900
44 C1a C 28.7700 -17.2900
45 C1a C 28.7700 -20.0900
46 P1b P 32.6200 -18.6900
47 O1c O 34.0200 -18.6900
48 O1c O 32.6200 -20.0900
49 C1y C 26.1100 -13.7200
50 C1y C 27.5100 -13.7200
51 C1y C 27.9300 -12.3900
52 O2x O 26.8100 -11.5500
53 C1y C 25.6900 -12.3900
54 C1b C 29.2600 -11.9700
55 O1a O 25.2700 -14.8400
56 O2b O 28.3500 -14.8400
57 P1b P 29.7500 -14.8400
58 O1c O 29.7500 -13.4400
59 O1c O 31.1500 -14.8400
60 O1c O 29.7500 -16.2400
61 C8y C 21.5600 -10.5700
62 C8y C 21.5600 -11.9700
63 N4y N 24.0100 -11.9700
64 C8x C 24.0100 -10.5700
65 N5x N 22.7500 -9.8700
66 C8y C 20.3700 -9.8700
67 N5x N 19.1100 -10.5700
68 C8x C 19.1100 -11.9700
69 N5x N 20.3700 -12.6700
70 N1a N 20.3700 -8.4700
71 O2b O 31.2200 -12.3900
72 P1b P 32.6200 -12.3900
73 O1c O 32.6200 -10.9900
74 O1c O 34.0200 -12.3900
75 O2c O 32.6200 -15.6100
BOND 81
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1 #Up
14 7 15 1
15 11 16 1
16 11 17 1
17 11 18 1 #Up
18 15 19 1
19 16 20 1
20 17 21 1
21 19 22 1
22 20 23 1
23 23 24 1 #Down
24 7 10 1
25 8 12 1
26 13 16 1
27 21 23 1
28 15 25 1 #Down
29 22 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 1
35 31 32 1
36 32 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 36 37 1
41 37 38 1
42 38 39 1
43 26 40 2
44 31 41 2
45 35 42 2
46 36 43 1 #Down
47 37 44 1
48 37 45 1
49 39 46 1
50 46 47 2
51 46 48 1
52 49 50 1
53 50 51 1
54 51 52 1
55 52 53 1
56 49 53 1
57 51 54 1 #Down
58 49 55 1 #Up
59 50 56 1 #Up
60 56 57 1
61 57 58 1
62 57 59 1
63 57 60 2
64 61 62 2
65 62 63 1
66 63 64 1
67 64 65 2
68 61 65 1
69 61 66 1
70 66 67 2
71 67 68 1
72 68 69 2
73 62 69 1
74 66 70 1
75 53 63 1 #Down
76 54 71 1
77 71 72 1
78 72 73 1
79 72 74 2
80 72 75 1
81 46 75 1
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