Structure Database (LMSD)
Systematic Name
7α-Hydroxy-12-oxo-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010164
Formula
Exact Mass
Calculate m/z
390.27701
Sum Composition
Status
Active
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)
DXDVRSMVCCEPOO-WTBUVIQXSA-N
InChi (Click to copy)
InChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CCC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
404.20
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.97
Molar Refractivity
108.16
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Created at
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Updated at
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