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> Main
CHEBI:43419 - isoursodeoxycholic acid
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ChEBI Name
isoursodeoxycholic acid
ChEBI ID
CHEBI:43419
Definition
A dihydroxy-5β-cholanic acid that is (5β)-cholan-24-oic acid substituted by β-hydroxy groups at positions 3 and 7.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:36236, CHEBI:43417
Supplier Information
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Formula
C24H40O4
Net Charge
0
Average Mass
392.57200
Monoisotopic Mass
392.29266
InChI
InChI=1S/C24H40O4/c1-
14(4-
7-
21(27)
28)
17-
5-
6-
18-
22-
19(9-
11-
24(17,18)
3)
23(2)
10-
8-
16(25)
12-
15(23)
13-
20(22)
26/h14-
20,22,25-
26H,4-
13H2,1-
3H3,(H,27,28)
/t14-
,15+,16+,17-
,18+,19+,20+,22+,23+,24-
/m1/s1
InChIKey
RUDATBOHQWOJDD-DNMBCGTGSA-N
SMILES
[H]
[C@@]
12C[C@@H]
(O)
CC[C@]
1(C)
[C@@]
1([H]
)
CC[C@]
3(C)
[C@]
([H]
)
(CC[C@@]
3([H]
)
[C@]
1([H]
)
[C@@H]
(O)
C2)
[C@H]
(C)
CCC(O)
=O
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
See:
PubMed
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
isoursodeoxycholic acid (
CHEBI:43419
)
has role
human metabolite (
CHEBI:77746
)
isoursodeoxycholic acid (
CHEBI:43419
)
is a
dihydroxy-5β-cholanic acid (
CHEBI:23775
)
isoursodeoxycholic acid (
CHEBI:43419
)
is conjugate acid of
isoursodeoxycholate (
CHEBI:78602
)
Incoming
isoursodeoxycholate (
CHEBI:78602
)
is conjugate base of
isoursodeoxycholic acid (
CHEBI:43419
)
IUPAC Name
3β,7β-dihydroxy-5β-cholan-24-oic acid
Synonyms
Sources
(3β,5β,7β)-3,7-dihydroxycholan-24-oic acid
ChemIDplus
3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid
KEGG COMPOUND
3beta,7beta-Dihydroxy-5beta-cholanoic acid
KEGG COMPOUND
ISO-URSODEOXYCHOLIC ACID
PDBeChem
isoursodeoxycholic acid
ChemIDplus
Isoursodeoxycholic acid
KEGG COMPOUND
Manual Xrefs
Databases
C17662
KEGG COMPOUND
HMDB0000686
HMDB
IU5
PDBeChem
LMST04010035
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
4710930
Beilstein Registry Number
Beilstein
4710930
Reaxys Registry Number
Reaxys
78919-26-3
CAS Registry Number
ChemIDplus
Citations
Types
Sources
1918882
PubMed citation
Europe PMC
1940629
PubMed citation
Europe PMC
9126801
PubMed citation
Europe PMC
Last Modified
23 October 2015