Structure Database (LMSD)

O OH O H O OH H H H H H
Systematic Name
(23R)-23-Hydroxy-3,7-dioxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010346
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

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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)
IJNGKAVECVRHHP-MWWRZCIJSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-14,16-18,20-21,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,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)C[C@@H](O)C(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)C[C@]2([H])CC(=O)C1

References

Other Databases

LIPIDBANK ID
BBA0630
PubChem CID
5284093

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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