Entry |
|
Name |
Allodeoxycholate;
5alpha-Deoxycholic acid;
3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid
|
Formula |
C24H40O4
|
Exact mass |
392.2927
|
Mol weight |
392.57
|
Structure |

|
Pathway |
map00121 | Secondary bile acid biosynthesis |
|
Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17687 Allodeoxycholate
|
Other DBs |
|
KCF data |
ATOM 28
1 C1x C 21.5699 -20.4083
2 C1y C 21.5699 -21.7755
3 C1x C 22.7539 -22.4591
4 C1y C 23.9381 -21.7755
5 C1z C 23.9381 -20.4083
6 C1x C 22.7539 -19.7246
7 C1x C 25.1220 -22.4591
8 C1x C 26.3060 -21.7755
9 C1y C 26.3060 -20.4083
10 C1y C 25.1220 -19.7246
11 C1y C 27.4901 -19.7246
12 C1z C 27.4901 -18.3575
13 C1y C 26.3060 -17.6739
14 C1x C 25.1220 -18.3575
15 C1x C 29.8581 -19.7246
16 C1x C 29.8581 -18.3575
17 C1y C 28.6742 -17.6739
18 O1a O 20.3859 -22.4591
19 C1a C 23.9381 -19.0411
20 C1a C 27.4901 -16.9903
21 O1a O 26.3060 -16.3067
22 C1c C 28.6742 -16.3066
23 C1a C 27.8401 -15.0631
24 C1b C 29.8634 -15.6230
25 C1b C 31.0475 -16.3066
26 C6a C 32.2316 -15.6230
27 O6a O 33.4155 -16.3066
28 O6a O 32.2316 -14.2234
BOND 31
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 2 18 1 #Down
22 5 19 1 #Up
23 12 20 1 #Up
24 13 21 1 #Down
25 17 22 1
26 22 23 1 #Down
27 22 24 1
28 24 25 1
29 25 26 1
30 26 27 1
31 26 28 2
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