Structure Database (LMSD)

Common Name
Allolithocholic acid
Systematic Name
3α-Hydroxy-5α-cholan-24-oic Acid
Synonyms
  • AlloLCA
LM ID
LMST04010005
Formula
C24H40O3
Exact Mass
Calculate m/z
376.297745
Sum Composition
ST 24:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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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)
Analysis of metabolic profiles of bile acids in urine using a lipophilic anion exchanger and computerized gas-liquid chromatorgaphy-mass spectrometry.,
J Lipid Res, 1977
Pubmed ID: 864325

String Representations

InChiKey (Click to copy)
SMEROWZSTRWXGI-NWFSOSCSSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,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])CC[C@@]2([H])C[C@H](O)C1

Other Databases

HMDB ID
HMDB00761
CHEBI ID
139131
LIPIDBANK ID
BBA0005
PubChem CID
5283803
Cayman ID
38158

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 398.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.79
Molar Refractivity 107.77

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Created at
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Updated at
28th Feb 2024