| Entry |
|
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| Name |
Allochenodeoxycholate;
Allochenodeoxycholic acid;
3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid
|
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| Formula |
C24H40O4
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| Exact mass |
392.2927
|
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| Mol weight |
392.572
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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
C17664 Allochenodeoxycholate
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 28
1 C1x C 21.6373 -20.3789
2 C1y C 21.6373 -21.7834
3 C1x C 22.8311 -22.4856
4 C1y C 24.0250 -21.7834
5 C1z C 24.0250 -20.3789
6 C1x C 22.8311 -19.7468
7 C1x C 25.1485 -22.4856
8 C1y C 26.2722 -21.7834
9 C1y C 26.2722 -20.3789
10 C1y C 25.1485 -19.7468
11 C1y C 27.4659 -19.7468
12 C1z C 27.4659 -18.3424
13 C1x C 26.2722 -17.6402
14 C1x C 25.1485 -18.3424
15 C1x C 29.7834 -19.7468
16 C1x C 29.7834 -18.3424
17 C1y C 28.6598 -17.6402
18 C1c C 28.6598 -16.3760
19 C1b C 29.7834 -15.6738
20 C1b C 30.9772 -16.3760
21 C6a C 32.1710 -15.6738
22 O6a O 33.2946 -16.3760
23 C1a C 24.0250 -19.0446
24 C1a C 27.4659 -17.0081
25 O6a O 32.1710 -14.3395
26 O1a O 27.4659 -22.4856
27 O1a O 20.4436 -22.4856
28 C1a C 27.4144 -15.6854
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 17 18 1
22 18 19 1
23 19 20 1
24 20 21 1
25 21 22 1
26 5 23 1 #Up
27 12 24 1 #Up
28 21 25 2
29 8 26 1 #Down
30 2 27 1 #Down
31 18 28 1 #Down
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