Structure Database (LMSD)

H O O O OH H H H H H
Systematic Name
7,12-Dioxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010140
Formula
C24H36O4
Exact Mass
Calculate m/z
388.26136
Sum Composition
ST 24:3;O4
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)
WHQYZHCEDYYAAN-CFXISUNGSA-N
InChi (Click to copy)
InChI=1S/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,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(=O)C[C@]2([H])CCC1

References

Other Databases

CHEBI ID
166721
LIPIDBANK ID
BBA0140
PubChem CID
5283916

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 401.56
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.89
Molar Refractivity 106.65

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Updated at
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