| Entry |
|
|---|
| Name |
Isolithocholate;
Isolithocholic acid;
beta-Lithocholic acid;
beta-Lithocholanic acid;
3-Epilithocholic acid;
3beta-Hydroxy-5beta-cholan-24-oic acid;
3beta-Hydroxy-5beta-cholan-24-oic acid
|
|---|
| Formula |
C24H40O3
|
|---|
| Exact mass |
376.2977
|
|---|
| Mol weight |
376.5726
|
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| Structure |
|
|---|
| Reaction |
|
|---|
| Pathway |
| map00121 | Secondary bile acid biosynthesis |
|
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| Enzyme |
|
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17658 Isolithocholate
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 27
1 C1x C 21.6183 -20.3561
2 C1y C 21.6183 -21.7513
3 C1x C 22.8042 -22.4490
4 C1y C 23.9901 -21.7513
5 C1z C 23.9901 -20.3561
6 C1x C 22.8042 -19.7283
7 C1x C 25.1761 -22.4490
8 C1x C 26.2922 -21.7513
9 C1y C 26.2922 -20.3561
10 C1y C 25.1761 -19.7283
11 C1y C 27.4782 -19.7283
12 C1z C 27.4782 -18.3330
13 C1x C 26.2922 -17.6354
14 C1x C 25.1761 -18.3330
15 C1x C 29.7802 -19.7283
16 C1x C 29.7802 -18.3330
17 C1y C 28.6641 -17.6354
18 C1c C 28.6641 -16.3099
19 C1b C 29.7802 -15.6124
20 C1b C 30.9662 -16.3099
21 C6a C 32.1522 -15.6124
22 O6a O 33.3381 -16.3099
23 C1a C 23.9901 -19.0306
24 C1a C 27.4782 -17.0076
25 O1a O 20.5020 -22.4490
26 O6a O 32.1522 -14.2869
27 C1a C 27.4138 -15.6165
BOND 30
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 2 25 1 #Up
29 21 26 2
30 18 27 1 #Down
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