Structure Database (LMSD)
Common Name
Homochenodeoxycholic acid
Systematic Name
24-homo-3α,7α-dihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070032
Formula
Exact Mass
Calculate m/z
406.30831
Sum Composition
Status
Active
3D model of Homochenodeoxycholic 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)
ZKKGBMOMGYRROF-IFJDUOSNSA-N
InChi (Click to copy)
InChI=1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
424.14
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.44
Molar Refractivity
114.29
Admin
Created at
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Updated at
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