| Entry |
|
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| Name |
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA
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| Formula |
C48H78N7O21P3S
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| Exact mass |
1213.4184
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| Mol weight |
1214.1535
|
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| Structure |
|
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| Reaction |
|
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| Pathway |
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| Module |
| M00104 | Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate |
| M00862 | beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA |
|
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| Enzyme |
|
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST01 Sterols
ST0101 Cholesterol and derivatives
C05467 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 80
1 S2a S 17.8565 -17.3576
2 C1b C 19.0021 -16.6962
3 C1b C 20.1478 -17.3576
4 N1b N 21.2935 -16.6962
5 C5a C 22.4391 -17.3576
6 C1b C 23.5849 -16.6962
7 C1b C 24.7304 -17.3576
8 N1b N 25.8762 -16.6962
9 C5a C 27.0218 -17.3576
10 C1c C 28.1675 -16.6962
11 C1d C 29.3131 -17.3576
12 C1b C 30.4588 -16.6962
13 O2b O 31.6044 -17.3576
14 O5a O 22.4391 -18.6805
15 O5a O 27.0218 -18.6802
16 O1a O 28.1675 -15.3732
17 C1a C 29.3131 -16.0347
18 C1a C 29.3131 -18.6806
19 P1b P 32.9272 -17.3576
20 O1c O 34.2501 -17.3576
21 O1c O 32.9272 -18.6806
22 C1y C 26.7885 -12.6613
23 C1y C 28.1115 -12.6613
24 C1y C 28.5202 -11.4031
25 O2x O 27.4499 -10.6256
26 C1y C 26.3799 -11.4031
27 C1b C 29.7672 -10.9979
28 O1a O 26.0110 -13.7315
29 O2b O 28.8891 -13.7315
30 P1b P 30.2120 -13.7315
31 O1c O 30.2120 -12.4087
32 O1c O 31.5349 -13.7315
33 O1c O 30.2120 -15.0545
34 C8y C 22.4892 -9.6848
35 C8y C 22.4892 -11.0077
36 N4y N 24.7805 -11.0077
37 C8x C 24.7805 -9.6848
38 N5x N 23.6348 -9.0233
39 C8y C 21.3436 -9.0233
40 N5x N 20.1978 -9.6848
41 C8x C 20.1978 -11.0077
42 N5x N 21.3436 -11.6691
43 N1a N 21.3436 -7.7007
44 O2b O 31.6403 -11.4065
45 P1b P 32.9631 -11.4065
46 O1c O 32.9631 -10.0836
47 O1c O 34.2861 -11.4065
48 O2c O 32.9631 -14.4492
49 C5a C 16.7134 -16.6962
50 C1c C 15.5676 -17.3576
51 C5a C 14.4220 -16.6962
52 C1b C 13.2763 -17.3576
53 C1b C 12.1305 -16.6962
54 C1c C 10.9849 -17.3576
55 O5a O 16.7139 -15.3734
56 C1a C 15.5676 -18.6804
57 C1a C 9.8354 -16.6940
58 C1y C 10.9849 -19.3765
59 C1z C 9.8354 -20.0401
60 C1y C 9.8354 -21.3629
61 C1x C 12.1305 -21.3608
62 C1x C 12.1305 -20.0379
63 C1y C 8.6899 -19.3787
64 C1x C 7.5441 -20.0401
65 C1y C 7.5441 -21.3629
66 C1y C 8.6899 -22.0244
67 C1z C 6.3984 -22.0244
68 C1y C 6.3984 -23.3473
69 C1x C 7.5442 -24.0088
70 C1y C 8.6899 -23.3473
71 C1x C 5.2527 -21.3629
72 C1x C 4.1071 -22.0244
73 C1y C 4.1071 -23.3473
74 C1x C 5.2527 -24.0088
75 O1a O 2.9577 -24.0111
76 C1a C 6.3984 -20.7016
77 C1a C 9.8354 -18.7172
78 O1a O 9.8156 -23.9976
79 O1a O 8.6897 -17.9535
80 O5a O 14.4220 -15.3300
BOND 86
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 52 53 1
56 53 54 1
57 49 55 2
58 50 56 1
59 54 57 1 #Down
60 54 58 1
61 58 59 1
62 59 60 1
63 60 61 1
64 61 62 1
65 58 62 1
66 59 63 1
67 63 64 1
68 64 65 1
69 65 66 1
70 60 66 1
71 65 67 1
72 67 68 1
73 68 69 1
74 69 70 1
75 66 70 1
76 67 71 1
77 71 72 1
78 72 73 1
79 73 74 1
80 68 74 1
81 73 75 1 #Down
82 67 76 1 #Up
83 59 77 1 #Up
84 70 78 1 #Down
85 63 79 1 #Down
86 51 80 2
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