| Entry |
|
|---|
| Name |
Choloyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA
|
|---|
| Formula |
C45H74N7O20P3S
|
|---|
| Exact mass |
1157.3922
|
|---|
| Mol weight |
1158.0902
|
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| Structure |
|
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| Reaction |
|
|---|
| Pathway |
|
|---|
| Module |
| M00104 | Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate |
| M00106 | Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate |
| M00862 | beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA |
|
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| Network |
nt06021 beta-Oxidation in peroxisome |
|---|
| Enzyme |
|
|---|
| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C01794 Choloyl-CoA
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 76
1 C1x C 5.2786 -21.8511
2 C1y C 5.2786 -23.1752
3 C1x C 6.4252 -23.8372
4 C1y C 7.5720 -23.1752
5 C1z C 7.5720 -21.8511
6 C1x C 6.4252 -21.1890
7 C1x C 8.7187 -23.8372
8 C1y C 9.8654 -23.1752
9 C1y C 9.8654 -21.8511
10 C1y C 8.7187 -21.1890
11 C1y C 11.0122 -21.1890
12 C1z C 11.0122 -19.8649
13 C1y C 9.8654 -19.2028
14 C1x C 8.7187 -19.8649
15 C1x C 13.3055 -21.1890
16 C1x C 13.3055 -19.8649
17 C1y C 12.1589 -19.2028
18 O1a O 4.1319 -23.8372
19 O1a O 10.9981 -23.8292
20 O1a O 9.8654 -17.8788
21 C1a C 7.5720 -20.5269
22 C1a C 11.0122 -18.5408
23 C1b C 14.4361 -17.4815
24 C5a C 15.5829 -16.8194
25 S2a S 16.7296 -17.4815
26 C1b C 17.8763 -16.8194
27 C1b C 19.0231 -17.4815
28 N1b N 20.1697 -16.8194
29 C5a C 21.3164 -17.4815
30 C1b C 22.4632 -16.8194
31 C1b C 23.6099 -17.4815
32 N1b N 24.7567 -16.8194
33 C5a C 25.9033 -17.4815
34 C1c C 27.0500 -16.8194
35 C1d C 28.1968 -17.4815
36 C1b C 29.3435 -16.8194
37 O2b O 30.4902 -17.4815
38 O5a O 15.5829 -15.4955
39 O5a O 21.3164 -18.8055
40 O5a O 25.9033 -18.8052
41 O1a O 27.0500 -15.4953
42 C1a C 28.1968 -16.1574
43 C1a C 28.1968 -18.8056
44 P1b P 31.8143 -17.4815
45 O1c O 33.1384 -17.4815
46 O1c O 31.8143 -18.8056
47 C1y C 25.6699 -12.7809
48 C1y C 26.9940 -12.7809
49 C1y C 27.4032 -11.5215
50 O2x O 26.3320 -10.7432
51 C1y C 25.2608 -11.5215
52 C1b C 28.6513 -11.1160
53 O1a O 24.8916 -13.8521
54 O2b O 27.7723 -13.8521
55 P1b P 29.0965 -13.8521
56 O1c O 29.0965 -12.5280
57 O1c O 30.4206 -13.8521
58 O1c O 29.0965 -15.1762
59 C8y C 21.3666 -9.8016
60 C8y C 21.3666 -11.1257
61 N4y N 23.6600 -11.1257
62 C8x C 23.6600 -9.8016
63 N5x N 22.5132 -9.1396
64 C8y C 20.2199 -9.1396
65 N5x N 19.0731 -9.8016
66 C8x C 19.0731 -11.1257
67 N5x N 20.2199 -11.7878
68 N1a N 20.2199 -7.8156
69 O2b O 30.5261 -11.5249
70 P1b P 31.8502 -11.5249
71 O1c O 31.8502 -10.2007
72 O1c O 33.1743 -11.5249
73 O2c O 31.8502 -14.5703
74 C1b C 13.2737 -16.8102
75 C1c C 12.2048 -17.4676
76 C1a C 11.0160 -16.8215
BOND 82
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 2 18 1 #Down
22 8 19 1 #Down
23 13 20 1 #Down
24 5 21 1 #Up
25 12 22 1 #Up
26 23 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 30 31 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 1
39 36 37 1
40 24 38 2
41 29 39 2
42 33 40 2
43 34 41 1 #Down
44 35 42 1
45 35 43 1
46 37 44 1
47 44 45 2
48 44 46 1
49 47 48 1
50 48 49 1
51 49 50 1
52 50 51 1
53 47 51 1
54 49 52 1 #Down
55 47 53 1 #Up
56 48 54 1 #Up
57 54 55 1
58 55 56 1
59 55 57 1
60 55 58 2
61 59 60 2
62 60 61 1
63 61 62 1
64 62 63 2
65 59 63 1
66 59 64 1
67 64 65 2
68 65 66 1
69 66 67 2
70 60 67 1
71 64 68 1
72 51 61 1 #Down
73 52 69 1
74 69 70 1
75 70 71 1
76 70 72 2
77 70 73 1
78 44 73 1
79 23 74 1
80 74 75 1
81 75 76 1 #Down
82 17 75 1
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|---|
