Structure Database (LMSD)

Common Name
Ursocholic acid
Systematic Name
3α,7β,12α-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010088
Status
Active
Exact Mass
Calculate m/z
408.287575
Formula
Abbrev




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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BHQCQFFYRZLCQQ-UTLSPDKDSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Bile salts of vertebrates: structural variation and possible evolutionary significance.,
J Lipid Res, 2010
Pubmed ID: 19638645

Other Databases

KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID
Cayman ID

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
14th Jun 2021