Entry |
|
Name |
Haemulcholate;
Hemulcholic acid;
3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid
|
Formula |
C24H40O5
|
Exact mass |
408.2876
|
Mol weight |
408.5714
|
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
C17668 Haemulcholate
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Other DBs |
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LinkDB |
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KCF data |
ATOM 29
1 C1x C 21.6665 -20.4057
2 C1y C 21.6665 -21.8037
3 C1x C 22.8548 -22.5027
4 C1y C 24.0431 -21.8037
5 C1z C 24.0431 -20.4057
6 C1x C 22.8548 -19.7765
7 C1x C 25.1616 -22.5027
8 C1y C 26.2801 -21.8037
9 C1y C 26.2801 -20.4057
10 C1y C 25.1616 -19.7765
11 C1y C 27.4684 -19.7765
12 C1z C 27.4684 -18.3784
13 C1x C 26.2801 -17.6795
14 C1x C 25.1616 -18.3784
15 C1x C 29.8450 -19.7765
16 C1x C 29.8450 -18.3784
17 C1y C 28.7266 -17.6795
18 C1c C 28.7266 -16.4212
19 C1c C 29.8450 -15.7222
20 C1b C 31.0334 -16.4212
21 C6a C 32.2217 -15.7222
22 O6a O 33.3402 -16.4212
23 C1a C 24.0431 -19.0775
24 C1a C 27.4684 -17.0503
25 O6a O 32.2217 -14.3941
26 O1a O 27.4684 -22.5027
27 O1a O 20.4781 -22.5027
28 O1a O 29.8263 -14.3242
29 C1a C 27.4945 -15.7381
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
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 19 28 1 #Up
32 18 29 1 #Down
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