Entry |
|
Name |
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
|
Formula |
C26H45NO6S
|
Exact mass |
499.2968
|
Mol weight |
499.71
|
Structure |
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|
Reaction |
|
Pathway |
map00121 | Secondary bile acid biosynthesis |
|
Enzyme |
|
Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0402 C26 bile acids, alcohols, and derivatives
C05465 Taurochenodeoxycholic acid
ST05 Steroid conjugates
ST0504 Taurine conjugates
C05465 Taurochenodeoxycholate
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Other DBs |
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LinkDB |
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KCF data |
ATOM 34
1 C1y C 22.0424 -20.8441
2 C1y C 20.8523 -21.5266
3 C1z C 22.0541 -19.4787
4 C1x C 24.4057 -20.8732
5 C1y C 19.6735 -20.8324
6 C1y C 20.8523 -22.8981
7 C1y C 23.2503 -18.8077
8 C1x C 20.8754 -18.7845
9 C1a C 22.0424 -18.1017
10 C1x C 24.4230 -19.5078
11 C1z C 18.4715 -21.5152
12 C1x C 19.6852 -19.4614
13 C1x C 19.6618 -23.5807
14 O1a O 22.0367 -23.5866
15 C1c C 23.2677 -17.4308
16 C1y C 18.4655 -22.8921
17 C1x C 17.2928 -20.8266
18 C1a C 18.4599 -20.1382
19 C1b C 24.4638 -16.7597
20 C1a C 22.0775 -16.7306
21 C1x C 17.2928 -23.5750
22 C1x C 16.0909 -21.5152
23 C1b C 25.6483 -17.4540
24 C1y C 16.0909 -22.8921
25 C5a C 26.8388 -16.7888
26 O1a O 15.1106 -23.8609
27 N1b N 28.0233 -17.4890
28 O5a O 26.7862 -15.4177
29 C1b C 29.2135 -16.8297
30 C1b C 30.3980 -17.5240
31 S4a S 31.7751 -17.5240
32 O1d O 33.1463 -17.5240
33 O1d O 31.7633 -16.1528
34 O1d O 31.7633 -18.9011
BOND 37
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1 #Up
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1 #Down
14 7 15 1
15 11 16 1
16 11 17 1
17 11 18 1 #Up
18 15 19 1
19 15 20 1 #Down
20 16 21 1
21 17 22 1
22 19 23 1
23 21 24 1
24 23 25 1
25 24 26 1 #Down
26 25 27 1
27 25 28 2
28 27 29 1
29 29 30 1
30 30 31 1
31 31 32 1
32 31 33 2
33 31 34 2
34 7 10 1
35 8 12 1
36 13 16 1
37 22 24 1
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