Structure Database (LMSD)

H H H H H OH O O
Systematic Name
3-oxochol-4-en-24-oic acid
Synonyms
  • 3-oxochol-4-ene-24-oic acid
LM ID
LMST04010233
Formula
C24H36O3
Exact Mass
Calculate m/z
372.266445
Sum Composition
ST 24:3;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)
WCFIGQHNBJXROP-IHMUCKAYSA-N
InChi (Click to copy)
InChI=1S/C24H36O3/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/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/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])CCC2=CC(=O)C1

References

Other Databases

CHEBI ID
176827
LIPIDBANK ID
BBA0233
PubChem CID
5283990

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 392.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.64
Molar Refractivity 106.23

Admin

Created at
-
Updated at
-