Structure Database (LMSD)

O H H H H H H HO OH
Common Name
Dinorlithocholic acid
Systematic Name
24-dinor-3α-hydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050010
Formula
C22H36O3
Exact Mass
Calculate m/z
348.266445
Sum Composition
ST 22:1;O3
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)
MXPSDGOATJUNDN-SLUXPVAOSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h13-19,23H,4-12H2,1-3H3,(H,24,25)/t13-,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])CC[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
176382
PubChem CID
101026764

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 363.45
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.01
Molar Refractivity 98.54

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Created at
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Updated at
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