Structure Database (LMSD)
Systematic Name
12α-Hydroxy-3,6-dioxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010432
Formula
Exact Mass
Calculate m/z
404.256275
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)
QGYRJUPJNVRJRI-ZQJMWJCBSA-N
InChi (Click to copy)
InChI=1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13,15-19,21,27H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,21+,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])CC(=O)[C@]2([H])CC(=O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
410.35
Topological Polar Surface Area
91.67
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.15
Molar Refractivity
108.55
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Created at
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Updated at
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