Structure Database (LMSD)

OH HO OH OH H O OH H H H H
Systematic Name
(23R)-3α,7α,17α,23-Tetrahydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010421
Formula
C24H40O6
Exact Mass
Calculate m/z
424.28249
Sum Composition
ST 24:1;O6
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)
ALYJFBCWXLPJMU-OURYSSJNSA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,20-,22+,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)([C@]([H])(C)C[C@@H](O)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
184830
LIPIDBANK ID
BBA0705
PubChem CID
5284164

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 424.42
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 3.71
Molar Refractivity 113.55

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Created at
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Updated at
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