Structure Database (LMSD)
Common Name
Avideoxycholic acid
Systematic Name
3α,16α-dihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010447
Formula
Exact Mass
Calculate m/z
392.29266
Sum Composition
Status
Active
3D model of Avideoxycholic 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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aves
(#8782)
Bile salts of vertebrates: structural variation and possible evolutionary significance.,
J Lipid Res, 2010
J Lipid Res, 2010
Pubmed ID:
19638645
DOI:
10.1194/jlr.R000042
String Representations
InChiKey (Click to copy)
CQAGQSQFSWKGEB-GFBORMLMSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)[C@H](O)C[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
406.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.05
Molar Refractivity
109.67
Admin
Created at
-
Updated at
14th Jun 2021