Structure Database (LMSD)
Common Name
Homocholic acid
Systematic Name
24-homo-3α,7α,12α-trihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070030
Formula
Exact Mass
Calculate m/z
422.303225
Sum Composition
Status
Active
3D model of Homocholic 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)
XOUBHVKCXRSUEN-SRNOMOOLSA-N
InChi (Click to copy)
InChI=1S/C25H42O5/c1-14(5-4-6-22(29)30)17-7-8-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/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)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
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
432.93
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.70
Molar Refractivity
116.19
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Created at
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Updated at
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