Structure Database (LMSD)

Systematic Name
3α,6α,12α-Trihydroxy-7-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010274
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)
LZWRAFYETDCSJK-RWRBFAGBSA-N
InChi (Click to copy)
InChI=1S/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,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(=O)[C@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
166711
LIPIDBANK ID
BBA0274
PubChem CID
5284027

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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