Entry
Name
(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
Formula
C48H80N7O20P3S
Exact mass
1199.4392
Mol weight
1200.17
Structure
Mol file KCF file DB search
Reaction
Pathway
Module
M00104 Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Network
nt06021 beta-Oxidation in peroxisome
Enzyme
Brite
Lipids [BR:br08002 ]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0403 C27 bile acids, alcohols, and derivatives
C15613 (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
BRITE hierarchy
Other DBs
LinkDB
All DBs
KCF data
Show ATOM 79
1 S2a S 18.4100 -20.8600
2 C1b C 19.6000 -20.1600
3 C1b C 20.8600 -20.8600
4 N1b N 22.0500 -20.1600
5 C5a C 23.2400 -20.8600
6 C1b C 24.5000 -20.1600
7 C1b C 25.6900 -20.8600
8 N1b N 26.8800 -20.1600
9 C5a C 28.1400 -20.8600
10 C1c C 29.3300 -20.1600
11 C1d C 30.5200 -20.8600
12 C1b C 31.7100 -20.1600
13 O2b O 32.9700 -20.8600
14 O5a O 23.2400 -22.2600
15 O5a O 28.1400 -22.2600
16 O1a O 29.3300 -18.7600
17 C1a C 30.5200 -19.4600
18 C1a C 30.5200 -22.2600
19 P1b P 34.3700 -20.8600
20 O1c O 35.7700 -20.8600
21 O1c O 34.3700 -22.2600
22 C1y C 27.8600 -15.8900
23 C1y C 29.2600 -15.8900
24 C1y C 29.6800 -14.5600
25 O2x O 28.5600 -13.7200
26 C1y C 27.4400 -14.5600
27 C1b C 31.0100 -14.1400
28 O1a O 27.0200 -17.0100
29 O2b O 30.1000 -17.0100
30 P1b P 31.5000 -17.0100
31 O1c O 31.5000 -15.6100
32 O1c O 32.9000 -17.0100
33 O1c O 31.5000 -18.4100
34 C8y C 23.3100 -12.7400
35 C8y C 23.3100 -14.1400
36 N4y N 25.7600 -14.1400
37 C8x C 25.7600 -12.7400
38 N5x N 24.5000 -12.0400
39 C8y C 22.1200 -12.0400
40 N5x N 20.8600 -12.7400
41 C8x C 20.8600 -14.1400
42 N5x N 22.1200 -14.8400
43 N1a N 22.1200 -10.6400
44 O2b O 32.9700 -14.5600
45 P1b P 34.3700 -14.5600
46 O1c O 34.3700 -13.1600
47 O1c O 35.7700 -14.5600
48 O2c O 34.3700 -17.7800
49 C1y C 10.4300 -24.0800
50 C1y C 9.3800 -24.7100
51 C1z C 10.5000 -22.7500
52 C1x C 12.7400 -24.0800
53 C1y C 8.2600 -24.0800
54 C1y C 9.3800 -26.0400
55 C1y C 11.6200 -22.1200
56 C1y C 9.3800 -22.1200
57 C1a C 10.4300 -21.9100
58 C1x C 12.7400 -22.7500
59 C1z C 7.1400 -24.7800
60 C1x C 8.2600 -22.8200
61 C1x C 8.2600 -26.6700
62 O1a O 10.5000 -26.6700
63 C1c C 11.6900 -20.8600
64 C1y C 7.1400 -26.0400
65 C1x C 6.0200 -24.1500
66 C1a C 7.1400 -23.4500
67 C1b C 12.7400 -20.2300
68 C1a C 11.0600 -19.6000
69 C1x C 6.0900 -26.6700
70 C1x C 4.9000 -24.7800
71 C1b C 13.8600 -20.8600
72 C1y C 4.9000 -26.0400
73 C1b C 14.9800 -20.2300
74 O1a O 3.8500 -26.7400
75 C1c C 16.1000 -20.8600
76 C5a C 17.2900 -20.2300
77 C1a C 16.1000 -22.1900
78 O5a O 17.2900 -18.9000
79 O1a O 9.3100 -20.7200
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 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