Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:146213 - tauroursocholate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
tauroursocholate
ChEBI ID
CHEBI:146213
Definition
An organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C26H44NO7S
Net Charge
-1
Average Mass
514.700
Monoisotopic Mass
514.28440
InChI
InChI=1S/C26H45NO7S/c1-
15(4-
7-
23(31)
27-
10-
11-
35(32,33)
34)
18-
5-
6-
19-
24-
20(14-
22(30)
26(18,19)
3)
25(2)
9-
8-
17(28)
12-
16(25)
13-
21(24)
29/h15-
22,24,28-
30H,4-
14H2,1-
3H3,(H,27,31)
(H,32,33,34)
/p-
1/t15-
,16+,17-
,18-
,19+,20+,21+,22+,24+,25+,26-
/m1/s1
InChIKey
WBWWGRHZICKQGZ-FREJXKSPSA-M
SMILES
C1[C@@]
2([C@]
3(C[C@@H]
([C@]
4([C@]
([C@@]
3([C@H]
(C[C@@]
2(C[C@@H]
(C1)
O)
[H]
)
O)
[H]
)
(CC[C@]
4([H]
)
[C@@H]
(CCC(NCCS([O-
]
)
(=O)
=O)
=O)
C)
[H]
)
C)
O)
[H]
)
C
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
rat metabolite
Any mammalian metabolite produced during a metabolic reaction in rat (
Rattus norvegicus
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
tauroursocholate (
CHEBI:146213
)
has role
human metabolite (
CHEBI:77746
)
tauroursocholate (
CHEBI:146213
)
has role
rat metabolite (
CHEBI:86264
)
tauroursocholate (
CHEBI:146213
)
is a
organosulfonate oxoanion (
CHEBI:33554
)
tauroursocholate (
CHEBI:146213
)
is conjugate base of
tauroursocholic acid (
CHEBI:145227
)
Incoming
tauroursocholic acid (
CHEBI:145227
)
is conjugate acid of
tauroursocholate (
CHEBI:146213
)
IUPAC Name
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
Synonym
Source
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonate
IUPAC
Citations
Types
Sources
1993648
PubMed citation
Europe PMC
2318973
PubMed citation
Europe PMC
2349395
PubMed citation
Europe PMC
7790709
PubMed citation
Europe PMC
7968602
PubMed citation
Europe PMC
9177526
PubMed citation
Europe PMC
Last Modified
24 February 2020