Structure Database (LMSD)

Common Name
Norchenodeoxycholic acid
Systematic Name
3α,7α-dihydroxy-5β-24-nor-cholan-23-oic Acid
Synonyms
LM ID
LMST04060018
Status
Active
Exact Mass
Calculate m/z
378.27701
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)
QYYDXDSPYPOWRO-AYTZMJRQSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19-,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Reference
Bile salts of vertebrates:
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phocidae (#9709)
Mammalia (#40674)
Bile salts of vertebrates: structural variation and possible evolutionary significance.,
J Lipid Res, 2010
Pubmed ID: 19638645

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 389.54
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.66
Molar Refractivity 105.05

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Created at
-
Updated at
14th Jun 2021