Structure Database (LMSD)

Common Name
Norursodeoxycholic acid
Systematic Name
24-nor-3α,7β-dihydroxy-5β-cholan-23-oic acid
Synonyms
LM ID
LMST04060021
Status
Active
Exact Mass
Calculate m/z
378.27701
Formula
C23H38O4
Abbrev
ST 23:1;O4
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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-JHMCBHKWSA-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

Other Databases

PubChem CID
192254
Cayman ID
33925

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

Admin

Created at
-
Updated at
9th Jun 2022