Structure Database (LMSD)

Systematic Name
3α,7α,12α,16α-tetrahydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010448
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

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

References

Reference
Bile salts of vertebrates:
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246

String Representations

InChiKey (Click to copy)
BSGVQWDGISQETK-DWVCJCLNSA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,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)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
186796
PubChem CID
16753447

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 3.57
Molar Refractivity 113.48

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Updated at
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