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
C23H38O4
Abbrev
ST 23:1;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C23 bile acids, alcohols, and derivatives [ST0406]

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

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
177017
PubChem CID
9929677

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
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Updated at
14th Jun 2021