| Entry |
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| Name |
Bitocholate;
Bitocholic acid
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| Formula |
C24H40O5
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| Exact mass |
408.2876
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| Mol weight |
408.5714
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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
C17657 Bitocholate
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 29
1 C1x C 21.5579 -20.4378
2 C1y C 21.5579 -21.8460
3 C1x C 22.7550 -22.5502
4 C1y C 23.9520 -21.8460
5 C1z C 23.9520 -20.4378
6 C1x C 22.7550 -19.8040
7 C1x C 25.1493 -22.5502
8 C1x C 26.2759 -21.8460
9 C1y C 26.2759 -20.4378
10 C1y C 25.1493 -19.8040
11 C1y C 27.4729 -19.8040
12 C1z C 27.4729 -18.3956
13 C1y C 26.2759 -17.6914
14 C1x C 25.1493 -18.3956
15 C1x C 29.7966 -19.8040
16 C1x C 29.7966 -18.3956
17 C1y C 28.6699 -17.6914
18 C1c C 28.6699 -16.3536
19 C1a C 28.1092 -14.9445
20 C1b C 29.7966 -15.6495
21 C1c C 30.9937 -16.3536
22 C6a C 32.1908 -15.6495
23 O6a O 33.3878 -16.3536
24 C1a C 23.9520 -19.0999
25 C1a C 27.4729 -17.0577
26 O1a O 20.4314 -22.5502
27 O6a O 32.1908 -14.3113
28 O1a O 30.9937 -17.7619
29 O1a O 26.2571 -16.3534
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 17 18 1
22 18 19 1 #Down
23 18 20 1
24 20 21 1
25 21 22 1
26 22 23 1
27 5 24 1 #Up
28 12 25 1 #Up
29 2 26 1 #Down
30 22 27 2
31 21 28 1 #Down
32 13 29 1 #Down
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