Entry
Name
(24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA
Formula
C48H78N7O20P3S
Exact mass
1197.4235
Mol weight
1198.16
Structure
Mol file KCF file DB search
Reaction
Pathway
Module
M00104 Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00862 beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA
Enzyme
Brite
Lipids [BR:br08002 ]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0403 C27 bile acids, alcohols, and derivatives
C05460 (24E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA
BRITE hierarchy
Other DBs
LinkDB
All DBs
KCF data
Show ATOM 79
1 S2a S 17.8584 -17.3595
2 C1b C 19.0042 -16.6980
3 C1b C 20.1500 -17.3595
4 N1b N 21.2958 -16.6980
5 C5a C 22.4415 -17.3595
6 C1b C 23.5874 -16.6980
7 C1b C 24.7331 -17.3595
8 N1b N 25.8790 -16.6980
9 C5a C 27.0247 -17.3595
10 C1c C 28.1705 -16.6980
11 C1d C 29.3163 -17.3595
12 C1b C 30.4621 -16.6980
13 O2b O 31.6078 -17.3595
14 O5a O 22.4415 -18.6825
15 O5a O 27.0247 -18.6822
16 O1a O 28.1705 -15.3749
17 C1a C 29.3163 -16.0364
18 C1a C 29.3163 -18.6826
19 P1b P 32.9308 -17.3595
20 O1c O 34.2538 -17.3595
21 O1c O 32.9308 -18.6826
22 C1y C 26.7914 -12.6627
23 C1y C 28.1145 -12.6627
24 C1y C 28.5233 -11.4043
25 O2x O 27.4529 -10.6267
26 C1y C 26.3827 -11.4043
27 C1b C 29.7704 -10.9991
28 O1a O 26.0138 -13.7330
29 O2b O 28.8922 -13.7330
30 P1b P 30.2153 -13.7330
31 O1c O 30.2153 -12.4100
32 O1c O 31.5383 -13.7330
33 O1c O 30.2153 -15.0561
34 C8y C 22.4916 -9.6858
35 C8y C 22.4916 -11.0089
36 N4y N 24.7832 -11.0089
37 C8x C 24.7832 -9.6858
38 N5x N 23.6374 -9.0243
39 C8y C 21.3459 -9.0243
40 N5x N 20.2000 -9.6858
41 C8x C 20.2000 -11.0089
42 N5x N 21.3459 -11.6704
43 N1a N 21.3459 -7.7015
44 O2b O 31.6437 -11.4077
45 P1b P 32.9667 -11.4077
46 O1c O 32.9667 -10.0847
47 O1c O 34.2898 -11.4077
48 O2c O 32.9667 -14.4508
49 C5a C 16.7152 -16.6980
50 C2c C 15.5693 -17.3595
51 C2b C 14.4236 -16.6980
52 C1b C 13.2777 -17.3595
53 C1b C 12.1318 -16.6980
54 C1c C 10.9861 -17.3595
55 O5a O 16.7157 -15.3751
56 C1a C 15.5693 -18.6824
57 C1a C 9.8365 -16.6958
58 C1y C 10.9861 -19.3786
59 C1z C 9.8365 -20.0423
60 C1y C 9.8365 -21.3652
61 C1x C 12.1318 -21.3631
62 C1x C 12.1318 -20.0401
63 C1y C 8.6908 -19.3808
64 C1x C 7.5449 -20.0423
65 C1y C 7.5449 -21.3652
66 C1y C 8.6908 -22.0268
67 C1z C 6.3991 -22.0268
68 C1y C 6.3991 -23.3498
69 C1x C 7.5450 -24.0114
70 C1y C 8.6908 -23.3498
71 C1x C 5.2533 -21.3652
72 C1x C 4.1075 -22.0268
73 C1y C 4.1075 -23.3498
74 C1x C 5.2533 -24.0114
75 O1a O 2.9580 -24.0137
76 C1a C 6.3991 -20.7038
77 C1a C 9.8365 -18.7192
78 O1a O 9.8167 -24.0002
79 O1a O 8.6906 -17.9554
BOND 85
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 2
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