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Structure Database (LMSD)

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Common Name

Chenodeoxycholic Acid

Systematic Name

3α,7α-Dihydroxy-5β-cholan-24-oic Acid

Synonyms

CDCA

LM ID

LMST04010032

Formula

C₂₄H₄₀O₄

Exact Mass

Calculate m/z

392.29266

Sum Composition

ST 24:1;O4

Status

Active

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Naturally Occurring Bile Acids and Alcohols and Their Origins,
The Bile Acids Chemistry, Physiology, and Metabolism, 1971

DOI: 10.1007/978-1-4757-0647-5

String Representations

InChiKey (Click to copy)

RUDATBOHQWOJDD-BSWAIDMHSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[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])C[C@H](O)C1

Other Databases

Wikipedia

Chenodeoxycholic_acid

KEGG ID

C02528

HMDB ID

HMDB0000518

CHEBI ID

16755

LIPIDBANK ID

BBA0032

PubChem CID

10133

SwissLipids ID

SLM:000000861

Cayman ID

31365

PDB ID

JN3

GuidePharm ID

608

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

Updated at

29th Feb 2024