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


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

Reference
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
DOI: 10.1194/jlr.m800521-jlr200
PMID: 19011113

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhynchotus rufescens (#30466)
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
Pubmed ID: 19011113

Other Databases

CHEBI ID
PubChem CID

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