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CHEBI:136724 - 1β-hydroxydeoxycholic acid
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ChEBI Name
1β-hydroxydeoxycholic acid
ChEBI ID
CHEBI:136724
ChEBI ASCII Name
1beta-hydroxydeoxycholic acid
Definition
A trihydroxy-5β-cholanic acid in which the three hydroxy groups are located at positions 1β, 3α, and 12α.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C24H40O5
Net Charge
0
Average Mass
408.572
Monoisotopic Mass
408.28757
InChI
InChI=1S/C24H40O5/c1-
13(4-
9-
22(28)
29)
17-
7-
8-
18-
16-
6-
5-
14-
10-
15(25)
11-
20(26)
23(14,2)
19(16)
12-
21(27)
24(17,18)
3/h13-
21,25-
27H,4-
12H2,1-
3H3,(H,28,29)
/t13-
,14-
,15+,16+,17-
,18+,19+,20-
,21+,23+,24-
/m1/s1
InChIKey
DAKYVYUAVGJDRK-FPUZENINSA-N
SMILES
[C@@H]
1([C@@]
2([C@]
3(C[C@@H]
([C@]
4([C@]
([C@@]
3(CC[C@@]
2(C[C@@H]
(C1)
O)
[H]
)
[H]
)
(CC[C@]
4([H]
)
[C@@H]
(CCC(O)
=O)
C)
[H]
)
C)
O)
[H]
)
C)
O
Metabolite of Species
Details
Homo Sapiens
(NCBI:txid9606)
Found in urine
(BTO:0001419)
. See:
PubMed
Roles Classification
Biological Role
(s):
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
bile acid metabolite
Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
has role
bile acid metabolite (
CHEBI:48887
)
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
has role
human urinary metabolite (
CHEBI:84087
)
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
is a
1-hydroxy steroid (
CHEBI:71017
)
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
is a
12α-hydroxy steroid (
CHEBI:36846
)
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
is a
3β-hydroxy steroid (
CHEBI:36836
)
1β-hydroxydeoxycholic acid (
CHEBI:136724
)
is a
trihydroxy-5β-cholanic acid (
CHEBI:27114
)
IUPAC Name
1β,3α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms
Sources
(1β,3α,5β,12α)-1,3,12-trihydroxycholan-24-oic acid
IUPAC
1beta,3alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
ChemIDplus
1beta,3alpha,2alpha-Trihydroxy-5beta-cholanoic acid
ChemIDplus
1beta-Hydroxydeoxycholic acid
ChemIDplus
1β-OH-deoxycholic acid
ChEBI
Registry Numbers
Types
Sources
5768876
Reaxys Registry Number
Reaxys
80434-32-8
CAS Registry Number
ChemIDplus
Citations
Types
Sources
15708356
PubMed citation
Europe PMC
27402728
PubMed citation
Europe PMC
Last Modified
05 April 2017