Structure Database (LMSD)

OH HO OH OH O OH H H H H H
Systematic Name
3α,5β,7α,12α-Tetrahydroxycholan-24-oic Acid
Synonyms
LM ID
LMST04010419
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)
IWNFERZYTMHGEO-FHPLOKLISA-N
InChi (Click to copy)
InChI=1S/C24H40O6/c1-13(4-7-20(28)29)15-5-6-16-21-17(10-19(27)23(15,16)3)22(2)9-8-14(25)11-24(22,30)12-18(21)26/h13-19,21,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,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)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2(O)C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0703
PubChem CID
5284162

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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