| Entry |
|
|---|
| Name |
Chenodeoxycholoyl-CoA;
3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA
|
|---|
| Formula |
C45H74N7O19P3S
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| Exact mass |
1141.3973
|
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| Mol weight |
1142.09
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| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map00121 | Secondary bile acid biosynthesis |
|
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| Module |
| M00104 | Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate |
| M00862 | beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA |
|
|---|
| Enzyme |
|
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C05337 Chenodeoxycholoyl-CoA
|
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 75
1 S2a S 15.0473 -20.5800
2 C1b C 16.2597 -19.8800
3 C1b C 17.4722 -20.5800
4 N1b N 18.6846 -19.8800
5 C5a C 19.8970 -20.5800
6 C1b C 21.1095 -19.8800
7 C1b C 22.3219 -20.5800
8 N1b N 23.5344 -19.8800
9 C5a C 24.7468 -20.5800
10 C1c C 25.9592 -19.8800
11 C1d C 27.1717 -20.5800
12 C1b C 28.3841 -19.8800
13 O2b O 29.5965 -20.5800
14 O5a O 19.8970 -21.9799
15 O5a O 24.7468 -21.9796
16 O1a O 25.9592 -18.4800
17 C1a C 27.1717 -19.1800
18 C1a C 27.1717 -21.9800
19 P1b P 30.9965 -20.5800
20 O1c O 32.3965 -20.5800
21 O1c O 30.9965 -21.9800
22 C1y C 24.5000 -15.6100
23 C1y C 25.9000 -15.6100
24 C1y C 26.3326 -14.2785
25 O2x O 25.2000 -13.4556
26 C1y C 24.0674 -14.2785
27 C1b C 27.6522 -13.8497
28 O1a O 23.6771 -16.7426
29 O2b O 26.7229 -16.7426
30 P1b P 28.1229 -16.7426
31 O1c O 28.1229 -15.3426
32 O1c O 29.5229 -16.7426
33 O1c O 28.1229 -18.1426
34 C8y C 19.9500 -12.4600
35 C8y C 19.9500 -13.8600
36 N4y N 22.3749 -13.8600
37 C8x C 22.3749 -12.4600
38 N5x N 21.1624 -11.7600
39 C8y C 18.7376 -11.7600
40 N5x N 17.5251 -12.4600
41 C8x C 17.5251 -13.8600
42 N5x N 18.7376 -14.5600
43 N1a N 18.7376 -10.3602
44 O2b O 29.6345 -14.2820
45 P1b P 31.0345 -14.2820
46 O1c O 31.0345 -12.8820
47 O1c O 32.4345 -14.2820
48 O2c O 31.0345 -17.5020
49 C5a C 13.8376 -19.8800
50 C1b C 12.6251 -20.5800
51 C1b C 11.4127 -19.8800
52 C1c C 10.2003 -20.5800
53 O5a O 13.8382 -18.4802
54 C1a C 9.0027 -19.8885
55 C1y C 10.2002 -21.9799
56 C1z C 9.0026 -22.6714
57 C1y C 9.0027 -24.0714
58 C1x C 11.4127 -24.0798
59 C1x C 11.4127 -22.6798
60 C1x C 7.7901 -21.9714
61 C1x C 6.5777 -22.6715
62 C1y C 6.5778 -24.0715
63 C1y C 7.7903 -24.7714
64 C1z C 5.3654 -24.7715
65 C1y C 5.3655 -26.1715
66 C1x C 6.5779 -26.8715
67 C1y C 7.7903 -26.1714
68 C1x C 4.1529 -24.0716
69 C1x C 2.9405 -24.7716
70 C1y C 2.9406 -26.1716
71 C1x C 4.1531 -26.8716
72 C1a C 9.0026 -21.2714
73 C1a C 5.3654 -23.3715
74 O1a O 8.9911 -26.8648
75 O1a O 1.7241 -26.8740
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 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 1 49 1
52 49 50 1
53 50 51 1
54 51 52 1
55 49 53 2
56 52 54 1 #Down
57 52 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 58 59 1
62 55 59 1
63 56 60 1
64 60 61 1
65 61 62 1
66 62 63 1
67 57 63 1
68 62 64 1
69 64 65 1
70 65 66 1
71 66 67 1
72 63 67 1
73 64 68 1
74 68 69 1
75 69 70 1
76 70 71 1
77 65 71 1
78 56 72 1 #Up
79 64 73 1 #Up
80 67 74 1 #Down
81 70 75 1 #Down
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|---|
