Structure Database (LMSD)

O OH O O OH H H H H H
Systematic Name
7α-Hydroxy-3,12-dioxochola-1,4-dien-24-oic Acid
Synonyms
LM ID
LMST04010391
Formula
C24H32O5
Exact Mass
Calculate m/z
400.224975
Sum Composition
ST 24:5;O5
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)
QTUNPULUQOEUGW-DCKHNJRBSA-N
InChi (Click to copy)
InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-19,22,26H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C=1

References

Other Databases

CHEBI ID
166723
LIPIDBANK ID
BBA0675
PubChem CID
5284135

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 405.07
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.85
Molar Refractivity 108.43

Admin

Created at
-
Updated at
-