Structure Database (LMSD)
Common Name
Dihomoursodeoxycholic acid
Systematic Name
24-dihomo-3α,7β-dihydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020033
Formula
Exact Mass
Calculate m/z
420.32396
Sum Composition
Status
Active
3D model of Dihomoursodeoxycholic 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)
ISELACRIJKHUTE-LBSADWJPSA-N
InChi (Click to copy)
InChI=1S/C26H44O4/c1-16(6-4-5-7-23(29)30)19-8-9-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)28/h16-22,24,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=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
6
Van der Waals Molecular Volume
441.44
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.83
Molar Refractivity
118.91
Admin
Created at
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Updated at
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