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> Main
CHEBI:133064 - tauro-β-muricholate
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ChEBI Name
tauro-β-muricholate
ChEBI ID
CHEBI:133064
ChEBI ASCII Name
tauro-beta-muricholate
Definition
A cholanic acid conjugate anion that is the conjugate base of tauro-β-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H44NO7S
Net Charge
-1
Average Mass
514.697
Monoisotopic Mass
514.28440
InChI
InChI=1S/C26H45NO7S/c1-
15(4-
7-
21(29)
27-
12-
13-
35(32,33)
34)
17-
5-
6-
18-
22-
19(9-
11-
25(17,18)
2)
26(3)
10-
8-
16(28)
14-
20(26)
23(30)
24(22)
31/h15-
20,22-
24,28,30-
31H,4-
14H2,1-
3H3,(H,27,29)
(H,32,33,34)
/p-
1/t15-
,16-
,17-
,18+,19+,20+,22+,23+,24-
,25-
,26-
/m1/s1
InChIKey
XSOLDPYUICCHJX-UZUDEGBHSA-M
SMILES
C1[C@@]
2([C@]
3(CC[C@]
4([C@]
([C@@]
3([C@H]
([C@H]
([C@@]
2(C[C@@H]
(C1)
O)
[H]
)
O)
O)
[H]
)
(CC[C@@]
4([C@@H]
(CCC(NCCS([O-
]
)
(=O)
=O)
=O)
C)
[H]
)
[H]
)
C)
[H]
)
C
Metabolite of Species
Details
Rattus norvegicus
(NCBI:txid10116)
See:
PubMed
Homo sapiens
(NCBI:txid9606)
See:
PubMed
Roles Classification
Biological Role
(s):
rat metabolite
Any mammalian metabolite produced during a metabolic reaction in rat (
Rattus norvegicus
).
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
tauro-β-muricholate (
CHEBI:133064
)
has role
human metabolite (
CHEBI:77746
)
tauro-β-muricholate (
CHEBI:133064
)
has role
rat metabolite (
CHEBI:86264
)
tauro-β-muricholate (
CHEBI:133064
)
is a
cholanic acid conjugate anion (
CHEBI:131879
)
tauro-β-muricholate (
CHEBI:133064
)
is a
organosulfonate oxoanion (
CHEBI:33554
)
tauro-β-muricholate (
CHEBI:133064
)
is conjugate base of
tauro-β-muricholic acid (
CHEBI:133057
)
Incoming
tauro-β-muricholic acid (
CHEBI:133057
)
is conjugate acid of
tauro-β-muricholate (
CHEBI:133064
)
IUPAC Name
2-[(3α,6β,7β-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonate
Synonyms
Sources
2-{[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate
IUPAC
β-tauromuricholate
ChEBI
N
-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurinate
ChEBI
tauro-beta-muricholate
ChEBI
tauro-β-muricholate
UniProt
Manual Xref
Database
CPD-18800
MetaCyc
View more database links
Citations
Types
Sources
23395169
PubMed citation
Europe PMC
6825837
PubMed citation
Europe PMC
Last Modified
17 May 2022