| Entry |
|
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| Name |
Allocholic acid;
Allocholate;
3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
|
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| Formula |
C24H40O5
|
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| Exact mass |
408.2876
|
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| Mol weight |
408.57
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| Structure |
|
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| Pathway |
| map00121 | Secondary bile acid biosynthesis |
|
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17737 Allocholic acid
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| Other DBs |
|
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| KCF data |
ATOM 29
1 C1x C 21.5962 -20.3733
2 C1y C 21.5962 -21.7326
3 C1x C 22.7733 -22.4122
4 C1y C 23.9507 -21.7326
5 C1z C 23.9507 -20.3733
6 C1x C 22.7733 -19.6936
7 C1x C 25.1277 -22.4122
8 C1y C 26.3050 -21.7326
9 C1y C 26.3050 -20.3733
10 C1y C 25.1277 -19.6936
11 C1y C 27.4822 -19.6936
12 C1z C 27.4822 -18.3342
13 C1y C 26.3050 -17.6546
14 C1x C 25.1277 -18.3342
15 C1x C 29.8366 -19.6936
16 C1x C 29.8366 -18.3342
17 C1y C 28.6596 -17.6546
18 O1a O 20.4189 -22.4122
19 O1a O 27.4822 -22.4122
20 O1a O 26.3050 -16.2952
21 C1a C 23.9507 -19.0139
22 C1a C 27.4822 -16.9749
23 C1c C 28.6596 -16.2952
24 C1a C 27.6213 -14.9196
25 C1b C 29.8419 -15.6155
26 C1b C 31.0193 -16.2952
27 C6a C 32.1964 -15.6155
28 O6a O 33.3737 -16.2952
29 O6a O 32.1964 -14.2562
BOND 32
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 8 19 1 #Down
23 13 20 1 #Down
24 5 21 1 #Up
25 12 22 1 #Up
26 17 23 1
27 23 24 1 #Down
28 23 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 27 29 2
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