Structure Database (LMSD)

Common Name
7-oxolithocholic acid
Systematic Name
3α-Hydroxy-7-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010150
Status
Active
Exact Mass
Calculate m/z
390.27701
Formula
Abbrev



Download as...
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)
DXOCDBGWDZAYRQ-AURDAFMXSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,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(=O)C[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Simultaneous determination of keto and non-keto bile acids in human serum by gas chromatography with selected ion monitoring.,
J Chromatogr, 1990
Pubmed ID: 2338448

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0150
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 404.20
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.97
Molar Refractivity 108.16

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Updated at
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