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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:145227 - tauroursocholic acid
Main
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ChEBI Name
tauroursocholic acid
ChEBI ID
CHEBI:145227
Definition
A bile acid taurine conjugate of ursocholic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Mark Williams
Supplier Information
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Formula
C26H45NO7S
Net Charge
0
Average Mass
515.710
Monoisotopic Mass
515.29167
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)
/t15-
,16+,17-
,18-
,19+,20+,21+,22+,24+,25+,26-
/m1/s1
InChIKey
WBWWGRHZICKQGZ-FREJXKSPSA-N
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
Metabolite of Species
Details
Rattus norvegicus
(NCBI:txid10116)
Found in blood serum
(BTO:0000133)
. See:
DOI
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
tauroursocholic acid (
CHEBI:145227
)
has functional parent
ursocholic acid (
CHEBI:81240
)
tauroursocholic acid (
CHEBI:145227
)
has role
human metabolite (
CHEBI:77746
)
tauroursocholic acid (
CHEBI:145227
)
has role
rat metabolite (
CHEBI:86264
)
tauroursocholic acid (
CHEBI:145227
)
is a
bile acid taurine conjugate (
CHEBI:23219
)
tauroursocholic acid (
CHEBI:145227
)
is conjugate acid of
tauroursocholate (
CHEBI:146213
)
Incoming
tauroursocholate (
CHEBI:146213
)
is conjugate base of
tauroursocholic acid (
CHEBI:145227
)
IUPAC Name
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms
Sources
2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid
IUPAC
N
-(3α,7β,12α-trihydroxy-5β-cholan-24-oyl)-taurine
LIPID MAPS
Manual Xrefs
Databases
FDB022301
FooDB
HMDB0000889
HMDB
LMST05040014
LIPID MAPS
View more database links
Registry Number
Type
Source
86386-60-9
CAS Registry Number
HMDB
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