Structure Database (LMSD)
Systematic Name
(25R)-3α,7α-dihydroxy-5β-cholestan-27-oyl taurine
Synonyms
LM ID
LMST05040008
Status
Active
Exact Mass
Calculate m/z
541.343711
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JPTLXYYSWLLUOV-KTWWJORASA-N
InChi (Click to copy)
InChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22-,23+,24+,25-,26+,28+,29-/m1/s1
SMILES (Click to copy)
C1[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
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
540.43
Topological Polar Surface Area
123.93
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
6.82
Molar Refractivity
146.13
Admin
Created at
-
Updated at
3rd Sep 2021