Structure Database (LMSD)

Common Name
Murideoxycholic acid
Systematic Name
3α,6β-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
  • MDCA
  • Murocholic Acid
LM ID
LMST04010025
Formula
C24H40O4
Exact Mass
Calculate m/z
392.29266
Sum Composition
ST 24:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Metabolism and time-course excretion of murideoxycholic acid, a 6 beta-hydroxylated bile acid, in humans.,
J Hepatol, 1993
Pubmed ID: 8315264

String Representations

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

Other Databases

KEGG ID
C15515
HMDB ID
HMDB0000811
CHEBI ID
52030
LIPIDBANK ID
BBA0025
PubChem CID
5283821
Cayman ID
20290

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
4th Mar 2024