Structure Database (LMSD)

H HO OH H N H S O O O OH H H H H H
Systematic Name
(25R)-3α,7α-dihydroxy-5β-cholestan-27-oyl taurine
Synonyms
LM ID
LMST05040008
Formula
C29H51NO6S
Exact Mass
Calculate m/z
541.343711
Sum Composition
ST 27:1;O3;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)
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
Pubmed ID: 19011113

Other Databases

CHEBI ID
136361
PubChem CID
101953438

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

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Created at
-
Updated at
24th Apr 2024