| Entry |
|
|---|
| Name |
Taurursodiol (USAN);
Tauroursodeoxycholic acid;
Ursodoxicoltaurine |
|---|
| Formula |
C26H45NO6S
|
|---|
| Exact mass |
499.2968
|
|---|
| Mol weight |
499.7036
|
|---|
| Structure |
|
|---|
| Remark |
| Product (mixture): | D12439<US> |
|
|---|
| Efficacy |
Neuroprotectant, Apoptosis inhibitor |
|---|
| Comment |
Treatment for use in combination with sodium phenylbutyrate for ALS and other neurodegenerative diseases
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 34
1 C1x C 10.9193 -17.8924
2 C1y C 10.9193 -19.2728
3 C1x C 12.1147 -19.9630
4 C1y C 13.3102 -19.2728
5 C1z C 13.3102 -17.8924
6 C1x C 12.1147 -17.2022
7 C1x C 14.5056 -19.9630
8 C1y C 15.7010 -19.2728
9 C1y C 15.7010 -17.8924
10 C1y C 14.5056 -17.2022
11 C1y C 16.8965 -17.2022
12 C1z C 16.8965 -15.8219
13 C1x C 15.7010 -15.1317
14 C1x C 14.5056 -15.8219
15 C1x C 19.2873 -17.2022
16 C1x C 19.2873 -15.8219
17 C1y C 18.0919 -15.1317
18 O1a O 9.7239 -19.9630
19 O1a O 16.8818 -19.9546
20 C1a C 13.3102 -16.5121
21 C1a C 16.8965 -14.4415
22 C1c C 18.0919 -13.7513
23 C1b C 19.2913 -13.0589
24 C1a C 16.9004 -13.0634
25 C1b C 20.4720 -13.7407
26 C5a C 21.6417 -13.0654
27 N1b N 22.8168 -13.7440
28 O5a O 21.6419 -11.6810
29 C1b C 23.9893 -13.0672
30 C1b C 25.1629 -13.7449
31 S4a S 26.3362 -13.0676
32 O1d O 27.5459 -13.7661
33 O1d O 27.5487 -12.3676
34 O1d O 25.1238 -12.3676
BOND 37
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 2 18 1 #Down
22 8 19 1 #Up
23 5 20 1 #Up
24 12 21 1 #Up
25 17 22 1
26 22 23 1
27 22 24 1 #Down
28 23 25 1
29 25 26 1
30 26 27 1
31 26 28 2
32 27 29 1
33 29 30 1
34 30 31 1
35 31 32 2
36 31 33 1
37 31 34 2
|
|---|
