Entry
Name
(25S)-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
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
C17343 (25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
BRITE hierarchy
Other DBs
LinkDB
All DBs
KCF data
Show ATOM 79
1 C1y C 9.8000 -21.9100
2 C1y C 8.7500 -22.5400
3 C1z C 9.8700 -20.5800
4 C1x C 12.0400 -21.9100
5 C1y C 7.6300 -21.9100
6 C1y C 8.7500 -23.8700
7 C1y C 10.9200 -19.9500
8 C1y C 8.7500 -19.9500
9 C1a C 9.3800 -19.1800
10 C1x C 12.0400 -20.5800
11 C1z C 6.5100 -22.6100
12 C1x C 7.6300 -20.6500
13 C1x C 7.6300 -24.5000
14 O1a O 9.8700 -24.5000
15 C1c C 10.9900 -18.6900
16 C1y C 6.5100 -23.8700
17 C1x C 5.3900 -21.9800
18 C1a C 6.5100 -21.2800
19 C1b C 12.0400 -18.0600
20 C1a C 10.0100 -17.6400
21 C1x C 5.4600 -24.5000
22 C1x C 4.2700 -22.6100
23 C1b C 13.1600 -18.6900
24 C1y C 4.2700 -23.8700
25 C1b C 14.2800 -18.0600
26 O1a O 3.2200 -24.5700
27 C1c C 15.4000 -18.6900
28 O1a O 8.6800 -18.2000
29 C1a C 15.4000 -20.0900
30 C5a C 16.6600 -17.9900
31 S2a S 17.8500 -18.6900
32 C1b C 19.0400 -17.9900
33 C1b C 20.3000 -18.6900
34 N1b N 21.4900 -17.9900
35 C5a C 22.6800 -18.6900
36 C1b C 23.9400 -17.9900
37 C1b C 25.1300 -18.6900
38 N1b N 26.3200 -17.9900
39 C5a C 27.5800 -18.6900
40 C1c C 28.7700 -17.9900
41 C1d C 29.9600 -18.6900
42 C1b C 31.1500 -17.9900
43 O2b O 32.4100 -18.6900
44 O5a O 16.6600 -16.5900
45 O5a O 22.6800 -20.0900
46 O5a O 27.5800 -20.0900
47 O1a O 28.7700 -16.5900
48 C1a C 29.9600 -17.2900
49 C1a C 29.9600 -20.0900
50 P1b P 33.8100 -18.6900
51 O1c O 35.2100 -18.6900
52 O1c O 33.8100 -20.0900
53 C1y C 27.3000 -13.7200
54 C1y C 28.7000 -13.7200
55 C1y C 29.1200 -12.3900
56 O2x O 28.0000 -11.5500
57 C1y C 26.8800 -12.3900
58 C1b C 30.4500 -11.9700
59 O1a O 26.4600 -14.8400
60 O2b O 29.5400 -14.8400
61 P1b P 30.9400 -14.8400
62 O1c O 30.9400 -13.4400
63 O1c O 32.3400 -14.8400
64 O1c O 30.9400 -16.2400
65 C8y C 22.7500 -10.5700
66 C8y C 22.7500 -11.9700
67 N4y N 25.2000 -11.9700
68 C8x C 25.2000 -10.5700
69 N5x N 23.9400 -9.8700
70 C8y C 21.5600 -9.8700
71 N5x N 20.3000 -10.5700
72 C8x C 20.3000 -11.9700
73 N5x N 21.5600 -12.6700
74 N1a N 21.5600 -8.4700
75 O2b O 32.4100 -12.3900
76 P1b P 33.8100 -12.3900
77 O1c O 33.8100 -10.9900
78 O1c O 35.2100 -12.3900
79 O2c O 33.8100 -15.6100
BOND 85
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1 #Down
14 7 15 1
15 11 16 1
16 11 17 1
17 11 18 1 #Up
18 15 19 1
19 15 20 1 #Down
20 16 21 1
21 17 22 1
22 19 23 1
23 21 24 1
24 23 25 1
25 24 26 1 #Down
26 25 27 1
27 7 10 1
28 8 12 1
29 13 16 1
30 22 24 1
31 8 28 1 #Down
32 27 29 1 #Up
33 27 30 1
34 30 31 1
35 31 32 1
36 32 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 36 37 1
41 37 38 1
42 38 39 1
43 39 40 1
44 40 41 1
45 41 42 1
46 42 43 1
47 30 44 2
48 35 45 2
49 39 46 2
50 40 47 1 #Down
51 41 48 1
52 41 49 1
53 43 50 1
54 50 51 2
55 50 52 1
56 53 54 1
57 54 55 1
58 55 56 1
59 56 57 1
60 53 57 1
61 55 58 1 #Down
62 53 59 1 #Up
63 54 60 1 #Up
64 60 61 1
65 61 62 1
66 61 63 1
67 61 64 2
68 65 66 2
69 66 67 1
70 67 68 1
71 68 69 2
72 65 69 1
73 65 70 1
74 70 71 2
75 71 72 1
76 72 73 2
77 66 73 1
78 70 74 1
79 57 67 1 #Down
80 58 75 1
81 75 76 1
82 76 77 1
83 76 78 2
84 76 79 1
85 50 79 1