 | | COMPOUND: C03642 | |
| Entry |
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| Name |
Taurolithocholate sulfate;
3alpha-Sulfatolithocholyltaurine;
Taurolithocholic acid 3-sulfate
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| Formula |
C26H45NO8S2
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| Exact mass |
563.2587
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| Mol weight |
563.7674
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| Structure |
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| Reaction |
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| Pathway |
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| Enzyme |
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| Brite |
Lipids [BR:br08002]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0402 C26 bile acids, alcohols, and derivatives
C03642 Taurolithocholate sulfate
ST05 Steroid conjugates
ST0502 Sulfates
C03642 Taurolithocholate sulfate
ST0504 Taurine conjugates
C03642 Taurolithocholate sulfate
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| Other DBs |
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| KCF data |
ATOM 37
1 C1y C 26.4600 -19.2500
2 C1y C 25.2700 -19.9500
3 C1z C 26.4600 -17.8500
4 C1x C 28.9100 -19.2500
5 C1y C 24.0800 -19.2500
6 C1x C 25.2700 -21.4200
7 C1y C 27.6500 -17.1500
8 C1x C 25.2700 -17.2200
9 C1a C 26.3900 -16.5200
10 C1x C 28.9100 -17.8500
11 C1z C 22.8900 -19.9500
12 C1x C 24.0800 -17.8500
13 C1x C 24.0800 -22.0500
14 C1c C 27.6500 -15.8200
15 C1y C 22.8900 -21.3500
16 C1x C 21.7000 -19.3200
17 C1a C 22.8900 -18.6200
18 C1b C 28.8400 -15.1200
19 C1a C 26.5300 -15.1200
20 C1x C 21.7000 -22.0500
21 C1x C 20.5100 -19.9500
22 C1b C 30.0300 -15.8200
23 C1y C 20.5100 -21.3500
24 C5a C 31.2200 -15.1200
25 O2a O 19.3200 -21.9800
26 O5a O 31.2200 -13.7900
27 N1b N 32.3400 -15.8200
28 C1b C 33.6000 -15.1200
29 C1b C 34.7900 -15.8200
30 S4a S 35.9800 -15.1200
31 O1d O 35.9800 -13.7200
32 O1d O 35.9800 -16.5200
33 O1d O 37.3800 -15.1200
34 S4a S 17.9200 -21.9800
35 O1d O 16.5200 -21.9800
36 O1d O 17.9200 -20.5800
37 O1d O 17.9200 -23.3800
BOND 40
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 7 14 1
14 11 15 1
15 11 16 1
16 11 17 1 #Up
17 14 18 1
18 14 19 1 #Down
19 15 20 1
20 16 21 1
21 18 22 1
22 20 23 1
23 22 24 1
24 23 25 1 #Down
25 24 26 2
26 7 10 1
27 8 12 1
28 13 15 1
29 21 23 1
30 24 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 2
35 30 32 2
36 30 33 1
37 25 34 1
38 34 35 1
39 34 36 2
40 34 37 2
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