Structure Database (LMSD)

S H HO OH H N H O O O OH H OH H H H H
Systematic Name
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-27-oyl taurine
Synonyms
LM ID
LMST05040007
Formula
C29H51NO7S
Exact Mass
Calculate m/z
557.338626
Sum Composition
ST 27:1;O4;Tau
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Taurine conjugates [ST0504]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
LUBLVJXOGCYWKT-NDPLYMFXSA-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(16-25(33)29(21,22)4)28(3)11-10-20(31)14-19(28)15-24(26)32/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)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[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
Pubmed ID: 19011113

Other Databases

PubChem CID
101941270

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

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Created at
-
Updated at
24th Apr 2024