Structure Database (LMSD)

Common Name
omega-muricholic acid
Systematic Name
3α,6α,7β-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
  • omega-MCA
LM ID
LMST04010065
Formula
C24H40O5
Exact Mass
Calculate m/z
408.287575
Sum Composition
ST 24:1;O5
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)
Bile acid profiles in urine of patients with liver diseases,
Eur J Clin Invest, 1979
Pubmed ID: 118027

String Representations

InChiKey (Click to copy)
DKPMWHFRUGMUKF-NTPBNISXSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,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@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

KEGG ID
C17727
HMDB ID
HMDB0000364
CHEBI ID
81299
LIPIDBANK ID
BBA0065
PubChem CID
5283851
Cayman ID
20292

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 415.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.31
Molar Refractivity 111.57

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Created at
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Updated at
4th Mar 2024