COMPOUND: C20865
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Entry
C20865 Compound
Name
3beta,12alpha-Dihydroxy-5beta-cholanoate;
3beta,12alpha-Dihydroxy-5beta-cholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Mol file
KCF file
DB search
Pathway
map00121
Secondary bile acid biosynthesis
Other DBs
CAS:
570-63-8
PubChem:
254741331
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KCF data
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ATOM 28
1 C1y C 20.4400 -18.6900
2 C1y C 21.6300 -18.0600
3 C1y C 19.2500 -17.9900
4 C1x C 20.4400 -20.0200
5 C1z C 21.6300 -16.5900
6 C1x C 23.9400 -18.0600
7 C1z C 18.0600 -18.6900
8 C1x C 19.2500 -16.5900
9 C1x C 19.2500 -20.7200
10 C1y C 22.8200 -15.9600
11 C1y C 20.4400 -15.8900
12 C1a C 21.5600 -15.3300
13 C1x C 24.0100 -16.6600
14 C1y C 18.0600 -20.0200
15 C1x C 16.8700 -17.9900
16 C1a C 18.0600 -17.2900
17 C1c C 22.8200 -14.2100
18 O1a O 20.5100 -14.6300
19 C1x C 16.8700 -20.7200
20 C1x C 15.6100 -18.6900
21 C1b C 24.0800 -13.5100
22 C1a C 21.7000 -13.1600
23 C1y C 15.6100 -20.0200
24 C1b C 25.2000 -14.2100
25 O1a O 14.4200 -20.7200
26 C6a C 26.3900 -13.5800
27 O6a O 27.5800 -14.2800
28 O6a O 26.3900 -12.1800
BOND 31
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 4 9 1
9 5 10 1
10 5 11 1
11 5 12 1 #Up
12 6 13 1
13 7 14 1
14 7 15 1
15 7 16 1 #Up
16 10 17 1
17 11 18 1 #Down
18 14 19 1
19 15 20 1
20 17 21 1
21 17 22 1 #Down
22 19 23 1
23 21 24 1
24 23 25 1 #Up
25 24 26 1
26 26 27 1
27 26 28 2
28 8 11 1
29 9 14 1
30 10 13 1
31 20 23 1
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