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Structure Database (LMSD)

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Common Name

beta-muricholic acid

Systematic Name

3α,6β,7β-Trihydroxy-5β-cholan-24-oic Acid

Synonyms

beta-MCA

LM ID

LMST04010067

Formula

C₂₄H₄₀O₅

Exact Mass

Calculate m/z

408.287575

Sum Composition

ST 24:1;O5

Status

Active

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rattus norvegicus (#10116)

Mammalia (#40674)

Delta 22-beta-muricholic acid in monoassociated rats and conventional rats.,
Lipids, 1994

Pubmed ID: 8177022

String Representations

InChiKey (Click to copy)

DKPMWHFRUGMUKF-CRKPLTDNSA-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

C17726

HMDB ID

HMDB0000415

CHEBI ID

81298

LIPIDBANK ID

BBA0067

PubChem CID

5283853

Cayman ID

20287

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

Updated at

29th Feb 2024