Structure Database (LMSD)

HO H H O OH H H H H
Systematic Name
(20S)-3β-Hydroxy-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010323
Formula
C24H40O3
Exact Mass
Calculate m/z
376.297745
Sum Composition
ST 24:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
SMEROWZSTRWXGI-AOUCNHLBSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18-,19+,20-,21-,23-,24+/m0/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])CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0607
PubChem CID
5284070

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 398.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.79
Molar Refractivity 107.77

Admin

Created at
-
Updated at
-