Structure Database (LMSD)

O HO OH OH H O OH H H H H H
Systematic Name
2β,7α,12α-Trihydroxy-3-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010409
Formula
C24H38O6
Exact Mass
Calculate m/z
422.26684
Sum Composition
ST 24:2;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)
ORAGCKFNLGDCMP-NKFQCJGASA-N
InChi (Click to copy)
InChI=1S/C24H38O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-16,18-20,22,26-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,18-,19+,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CC(=O)[C@H]1O

References

Other Databases

CHEBI ID
166704
LIPIDBANK ID
BBA0693
PubChem CID
5284153

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 421.78
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 111.96

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Created at
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Updated at
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