Structure Database (LMSD)

Common Name
3-deoxy Cholic Acid
Systematic Name
7α,12α-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
  • Isodeoxycholic Acid
  • 3-deoxyCA
LM ID
LMST04010049
Formula
Exact Mass
Calculate m/z
392.292661
Sum Composition
Status
Curated




Classification

Biological Context

Isodeoxycholic acid is a bile acid and an agonist of the farnesoid X receptor (FXR).1 It induces FXR-mediated gene expression in a reporter assay using COS-7 cells when used at a concentration of 30 µM. Isodeoxycholic acid also activates large-conductance calcium-activated potassium channels (KCa1.1/BK) in isolated rabbit superior mesenteric arteries.2

This information has been provided by Cayman Chemical

References

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Natural bile acids and synthetic analogues modulate large conductance Ca2+-activated K+ (BKCa) channel activity in smooth muscle cells.,
J Gen Physiol, 2002
Pubmed ID: 11865021

String Representations

InChiKey (Click to copy)
ZHCAAZIHTDCFJX-QLEQUTGBSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CCC1

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0049
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 406.84
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.05
Molar Refractivity 109.67

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Created at
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Updated at
2nd Apr 2025