| Entry |
|
|---|
| Name |
Isoursodeoxycholate;
Isoursodeoxycholic acid;
3beta,7beta-Dihydroxy-5beta-cholanoic acid;
3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid
|
|---|
| Formula |
C24H40O4
|
|---|
| Exact mass |
392.2927
|
|---|
| Mol weight |
392.572
|
|---|
| 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
C17662 Isoursodeoxycholate
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 28
1 C1x C 21.6431 -20.3868
2 C1y C 21.6431 -21.7917
3 C1x C 22.8373 -22.4941
4 C1y C 24.0315 -21.7917
5 C1z C 24.0315 -20.3868
6 C1x C 22.8373 -19.7545
7 C1x C 25.1555 -22.4941
8 C1y C 26.2794 -21.7917
9 C1y C 26.2794 -20.3868
10 C1y C 25.1555 -19.7545
11 C1y C 27.4736 -19.7545
12 C1z C 27.4736 -18.3496
13 C1x C 26.2794 -17.6471
14 C1x C 25.1555 -18.3496
15 C1x C 29.7918 -19.7545
16 C1x C 29.7918 -18.3496
17 C1y C 28.6679 -17.6471
18 C1c C 28.6679 -16.3826
19 C1b C 29.7918 -15.6801
20 C1b C 30.9860 -16.3826
21 C6a C 32.1802 -15.6801
22 O6a O 33.3042 -16.3826
23 C1a C 24.0315 -19.0520
24 C1a C 27.4736 -17.0148
25 O6a O 32.1802 -14.3455
26 O1a O 27.4736 -22.4941
27 O1a O 20.4235 -22.4892
28 C1a C 27.4671 -15.7167
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 #Up
30 2 27 1 #Up
31 18 28 1 #Down
|
|---|
