Structure Database (LMSD)
Systematic Name
2β,3β-Dihydroxy-6-oxo-5α-cholan-24-oic Acid
Synonyms
LM ID
LMST04010172
Formula
Exact Mass
Calculate m/z
406.271925
Sum Composition
Status
Curated
3D model of
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)
JHRTZPAZZAJUCF-UKQTYHSRSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-22(28)29)15-5-6-16-14-10-19(25)18-11-20(26)21(27)12-24(18,3)17(14)8-9-23(15,16)2/h13-18,20-21,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,20-,21+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC(=O)[C@@]2([H])C[C@@H](O)[C@H]1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
110.06
Admin
Created at
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Updated at
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