Entry
Name
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA;
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA
Formula
C48H80N7O21P3S
Exact mass
1215.4341
Mol weight
1216.17
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
C15614 (24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
BRITE hierarchy
Other DBs
LinkDB
All DBs
KCF data
Show ATOM 80
1 S2a S 18.3400 -20.6500
2 C1b C 19.5300 -19.9500
3 C1b C 20.7900 -20.6500
4 N1b N 21.9800 -19.9500
5 C5a C 23.1700 -20.6500
6 C1b C 24.4300 -19.9500
7 C1b C 25.6200 -20.6500
8 N1b N 26.8100 -19.9500
9 C5a C 28.0700 -20.6500
10 C1c C 29.2600 -19.9500
11 C1d C 30.4500 -20.6500
12 C1b C 31.6400 -19.9500
13 O2b O 32.9000 -20.6500
14 O5a O 23.1700 -22.0500
15 O5a O 28.0700 -22.0500
16 O1a O 29.2600 -18.5500
17 C1a C 30.4500 -19.2500
18 C1a C 30.4500 -22.0500
19 P1b P 34.3000 -20.6500
20 O1c O 35.7000 -20.6500
21 O1c O 34.3000 -22.0500
22 C1y C 27.7900 -15.6800
23 C1y C 29.1900 -15.6800
24 C1y C 29.6100 -14.3500
25 O2x O 28.4900 -13.5100
26 C1y C 27.3700 -14.3500
27 C1b C 30.9400 -13.9300
28 O1a O 26.9500 -16.8000
29 O2b O 30.0300 -16.8000
30 P1b P 31.4300 -16.8000
31 O1c O 31.4300 -15.4000
32 O1c O 32.8300 -16.8000
33 O1c O 31.4300 -18.2000
34 C8y C 23.2400 -12.5300
35 C8y C 23.2400 -13.9300
36 N4y N 25.6900 -13.9300
37 C8x C 25.6900 -12.5300
38 N5x N 24.4300 -11.8300
39 C8y C 22.0500 -11.8300
40 N5x N 20.7900 -12.5300
41 C8x C 20.7900 -13.9300
42 N5x N 22.0500 -14.6300
43 N1a N 22.0500 -10.4300
44 O2b O 32.9000 -14.3500
45 P1b P 34.3000 -14.3500
46 O1c O 34.3000 -12.9500
47 O1c O 35.7000 -14.3500
48 O2c O 34.3000 -17.5700
49 C1y C 10.4300 -23.8700
50 C1y C 9.3800 -24.5000
51 C1z C 10.4300 -22.6100
52 C1x C 12.7400 -23.8700
53 C1y C 8.1900 -23.8700
54 C1y C 9.3800 -25.8300
55 C1y C 11.6200 -21.9800
56 C1y C 9.3100 -21.9800
57 C1a C 10.4300 -21.7700
58 C1x C 12.7400 -22.6100
59 C1z C 7.1400 -24.5700
60 C1x C 8.1900 -22.6100
61 C1x C 8.2600 -26.4600
62 O1a O 10.5000 -26.4600
63 C1c C 11.6200 -20.6500
64 C1y C 7.1400 -25.8300
65 C1x C 6.0200 -23.9400
66 C1a C 7.1400 -23.2400
67 C1b C 12.6700 -20.0200
68 C1a C 10.7800 -19.5300
69 C1x C 6.0200 -26.5300
70 C1x C 4.9000 -24.5700
71 C1b C 13.8600 -20.6500
72 C1y C 4.9000 -25.9000
73 C1c C 14.9800 -20.0200
74 O1a O 3.7800 -26.5300
75 C1c C 16.1000 -20.6500
76 C5a C 17.2200 -20.0200
77 C1a C 16.1000 -21.9800
78 O5a O 17.2200 -18.6900
79 O1a O 9.3100 -20.5100
80 O1a O 14.9800 -18.6200
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 49 50 1
52 49 51 1
53 49 52 1
54 50 53 1
55 50 54 1
56 51 55 1
57 51 56 1
58 51 57 1 #Up
59 52 58 1
60 53 59 1
61 53 60 1
62 54 61 1
63 54 62 1 #Down
64 55 63 1
65 59 64 1
66 59 65 1
67 59 66 1 #Up
68 63 67 1
69 63 68 1 #Down
70 64 69 1
71 65 70 1
72 67 71 1
73 69 72 1
74 71 73 1
75 72 74 1 #Down
76 73 75 1
77 75 76 1
78 75 77 1 #Down
79 76 1 1
80 76 78 2
81 55 58 1
82 56 60 1
83 61 64 1
84 70 72 1
85 56 79 1 #Down
86 73 80 1 #Up