Structure Database (LMSD)

O H H H H H H OH HO OH
Common Name
Dinormurideoxycholic acid
Systematic Name
24-dinor-3α,6β-dihydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050015
Formula
C22H36O4
Exact Mass
Calculate m/z
364.26136
Sum Composition
ST 22:1;O4
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]
C22 bile acids, alcohols, and derivatives [ST0405]

String Representations

InChiKey (Click to copy)
IXDBAXFCCXETKU-GMQVOVBBSA-N
InChi (Click to copy)
InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-14-11-19(24)18-10-13(23)6-8-22(18,3)17(14)7-9-21(15,16)2/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13+,14-,15+,16-,17-,18-,19+,21+,22+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)O)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

PubChem CID
118701769

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 372.24
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.27
Molar Refractivity 100.44

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Created at
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Updated at
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