Structure Database (LMSD)

Systematic Name
N-(3α,7α,15α-Trihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
LM ID
LMST05040021
Status
Active
Exact Mass
Calculate m/z
515.291676
Formula
Abbrev


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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)
AOIWIEZEAQBWNH-BOHNWZBFSA-N
InChi (Click to copy)
InChI=1S/C26H45NO7S/c1-15(4-5-22(31)27-10-11-35(32,33)34)19-14-21(30)24-23-18(7-9-26(19,24)3)25(2)8-6-17(28)12-16(25)13-20(23)29/h15-21,23-24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18+,19-,20-,21+,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(NCCS(O)(=O)=O)=O)C[C@H](O)[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Reference
Identification of a novel bile acid in swans, tree ducks, and geese: 3alpha,7alpha,15alpha-trihydroxy-5beta-cholan-24-oic acid.
J Lipid Res, 2006
DOI: 10.1194/jlr.m600149-jlr200
PMID: 16648547

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cygnus melancoryphus (#41691)
Identification of a novel bile acid in swans, tree ducks, and geese: 3alpha,7alpha,15alpha-trihydroxy-5beta-cholan-24-oic acid.,
J Lipid Res, 2006
Pubmed ID: 16648547

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 497.32
Topological Polar Surface Area 144.16
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.05
Molar Refractivity 134.25

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Created at
18th Dec 2020
Updated at
3rd Sep 2021