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ChEBI
> Main
CHEBI:36261 - taurodeoxycholate
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ChEBI Name
taurodeoxycholate
ChEBI ID
CHEBI:36261
Definition
An organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H44NO6S
Net Charge
-1
Average Mass
498.69670
Monoisotopic Mass
498.28948
InChI
InChI=1S/C26H45NO6S/c1-
16(4-
9-
24(30)
27-
12-
13-
34(31,32)
33)
20-
7-
8-
21-
19-
6-
5-
17-
14-
18(28)
10-
11-
25(17,2)
22(19)
15-
23(29)
26(20,21)
3/h16-
23,28-
29H,4-
15H2,1-
3H3,(H,27,30)
(H,31,32,33)
/p-
1/t16-
,17-
,18-
,19+,20-
,21+,22+,23+,25+,26-
/m1/s1
InChIKey
AWDRATDZQPNJFN-VAYUFCLWSA-M
SMILES
[H]
[C@]
12CC[C@@]
3([H]
)
[C@]
4([H]
)
CC[C@]
([H]
)
([C@H]
(C)
CCC(=O)
NCCS([O-
]
)
(=O)
=O)
[C@@]
4(C)
[C@@H]
(O)
C[C@]
3([H]
)
[C@@]
1(C)
CC[C@@H]
(O)
C2
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
DOI
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
taurodeoxycholate (
CHEBI:36261
)
has role
human metabolite (
CHEBI:77746
)
taurodeoxycholate (
CHEBI:36261
)
is a
organosulfonate oxoanion (
CHEBI:33554
)
taurodeoxycholate (
CHEBI:36261
)
is conjugate base of
taurodeoxycholic acid (
CHEBI:9410
)
Incoming
taurodeoxycholic acid (
CHEBI:9410
)
is conjugate acid of
taurodeoxycholate (
CHEBI:36261
)
IUPAC Name
2-[(3α,12α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonym
Source
taurodeoxycholate
UniProt
Manual Xref
Database
C05463
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
3919126
Reaxys Registry Number
Reaxys
3919126
Beilstein Registry Number
Beilstein
Last Modified
03 May 2016