Structure Database (LMSD)

H O O OH H H H H H
Systematic Name
11-Oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010289
Formula
C24H38O3
Exact Mass
Calculate m/z
374.282095
Sum Composition
ST 24:2;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)
FGDXIZHFWGVASQ-WJWIFTCOSA-N
InChi (Click to copy)
InChI=1S/C24H38O3/c1-15(7-12-21(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)22(17)20(25)14-24(18,19)3/h15-19,22H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,22-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C(=O)C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

References

Other Databases

LIPIDBANK ID
BBA0289
PubChem CID
5284042

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 395.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.72
Molar Refractivity 106.26

Admin

Created at
-
Updated at
-