Structure Database (LMSD)

O HO O H O OH H H H H H
Systematic Name
3α-Hydroxy-1,7-dioxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010276
Formula
C24H36O5
Exact Mass
Calculate m/z
404.256275
Sum Composition
ST 24:3;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)
IVUZTHWHICWXQP-XLHJKXGJSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1
SMILES (Click to copy)
C1(=O)[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])C(=O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
183590
LIPIDBANK ID
BBA0276
PubChem CID
5284029

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 410.35
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.15
Molar Refractivity 108.55

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Created at
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Updated at
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