Structure Database (LMSD)
Common Name
Dinordeoxycholic acid
Systematic Name
24-dinor-3α,12α-dihydroxy-5β-cholan-22-oic acid
Synonyms
LM ID
LMST04050006
Formula
Exact Mass
Calculate m/z
364.26136
Sum Composition
Status
Curated
3D model of Dinordeoxycholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MULSOMSXPSGJAM-SRNHMFRHSA-N
InChi (Click to copy)
InChI=1S/C22H36O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/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])C[C@H](O)[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
Other Databases
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
Admin
Created at
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Updated at
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