Structure Database (LMSD)
Systematic Name
(25R)-1β,3α,7α-trihydroxy-5β-cholestan-27-oyl taurine
Synonyms
LM ID
LMST05040006
Formula
Exact Mass
Calculate m/z
557.338626
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GEKBRICZVLQPMG-ASQAXTEZSA-N
InChi (Click to copy)
InChI=1S/C29H51NO7S/c1-17(6-5-7-18(2)27(34)30-12-13-38(35,36)37)21-8-9-22-26-23(10-11-28(21,22)3)29(4)19(15-24(26)32)14-20(31)16-25(29)33/h17-26,31-33H,5-16H2,1-4H3,(H,30,34)(H,35,36,37)/t17-,18-,19+,20+,21-,22+,23+,24-,25-,26+,28-,29+/m1/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@]([H])(C)C(=O)NCCS(O)(=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhynchotus rufescens
(#30466)
Aves
(#8782)
A new, major C27 biliary bile acid in the red-winged tinamou (Rhynchotus rufescens):25R-1beta, 3alpha,7alpha-trihydroxy-5beta-cholestan-27-oic acid.,
J Lipid Res, 2009
J Lipid Res, 2009
Pubmed ID:
19011113
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
549.22
Topological Polar Surface Area
144.16
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
6.07
Molar Refractivity
148.03
Admin
Created at
-
Updated at
10th Feb 2021