COMPOUND: C15614
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Entry
C15614 Compound
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
1216.1694
Structure
Mol file
KCF file
DB search
Reaction
R04812
R04813
R07374
Pathway
map00120
Primary bile acid biosynthesis
map01100
Metabolic pathways
Module
M00104
Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00862
beta-Oxidation, peroxisome, tri/dihydroxycholestanoyl-CoA => choloyl/chenodeoxycholoyl-CoA
Enzyme
1.1.1.-
1.17.99.3
4.2.1.107
Other DBs
PubChem:
17396605
ChEBI:
52050
LIPIDMAPS:
LMST04030230
NIKKAJI:
J2.795.109K
LinkDB
All DBs
KCF data
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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
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