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> Main
CHEBI:194331 - 5β-bufol
Main
ChEBI Ontology
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ChEBI Name
5β-bufol
ChEBI ID
CHEBI:194331
ChEBI ASCII Name
5beta-bufol
Definition
The 5β-stereoisomer of bufol.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C27H48O5
Net Charge
0
Average Mass
452.676
Monoisotopic Mass
452.35017
InChI
InChI=1S/C27H48O5/c1-
16(6-
5-
10-
25(2,32)
15-
28)
19-
7-
8-
20-
24-
21(14-
23(31)
27(19,20)
4)
26(3)
11-
9-
18(29)
12-
17(26)
13-
22(24)
30/h16-
24,28-
32H,5-
15H2,1-
4H3/t16-
,17+,18-
,19-
,20+,21+,22-
,23+,24+,25?,26+,27-
/m1/s1
InChIKey
XZDHXPDYLPEFQI-FIMPYCPFSA-N
SMILES
[H]
[C@@]
1(CC[C@@]
2([H]
)
[C@]
3([H]
)
[C@H]
(O)
C[C@]
4([H]
)
C[C@H]
(O)
CC[C@]
4(C)
[C@@]
3([H]
)
C[C@H]
(O)
[C@]
12C)
[C@H]
(C)
CCCC(C)
(O)
CO
Metabolite of Species
Details
Rhinella marina
(NCBI:txid8386)
Found in bile
(BTO:0000121)
. Species also known as Bufo marinus.. See:
PubMed
Homo sapiens
(NCBI:txid9606)
Found in Urine
(NCIT:C13283)
. See:
PubMed
Roles Classification
Biological Role
(s):
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
farnesoid X receptor agonist
An agonist that binds to and activates farnesoid X receptors
(via
bufol
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
5β-bufol (
CHEBI:194331
)
has role
animal metabolite (
CHEBI:75767
)
5β-bufol (
CHEBI:194331
)
has role
human urinary metabolite (
CHEBI:84087
)
5β-bufol (
CHEBI:194331
)
is a
bufol (
CHEBI:194332
)
IUPAC Name
5β-cholestane-3α,7α,12α,25,26-pentol
Synonym
Source
(1
R
,3a
S
,3b
R
,4
R
,5a
S
,7
R
,9a
S
,9b
S
,11
S
,11a
R
)-
1-
[(2
R
)-
6,7-
dihydroxy-
6-
methylheptan-
2-
yl]-
9a,11a-
dimethylhexadecahydro-
1
H
-
cyclopenta[
a
]phenanthrene-
4,7,11-
triol
ChEBI
Manual Xrefs
Databases
4447282
ChemSpider
LMST04030016
LIPID MAPS
View more database links
Citations
Types
Sources
11718684
PubMed citation
Europe PMC
181403
PubMed citation
Europe PMC
1934504
PubMed citation
Europe PMC
3559396
PubMed citation
Europe PMC
7806978
PubMed citation
Europe PMC
Last Modified
31 January 2023