Structure Database (LMSD)

H HO OH OH H O N H H H H H S O O OH
Common Name
Tauro-alpha-muricholic acid
Systematic Name
N-(3α,6β,7α-Trihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • T-alpha-MCA
LM ID
LMST05040027
Formula
C26H45NO7S
Exact Mass
Calculate m/z
515.291676
Sum Composition
ST 24:1;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]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Targeted profiling of circulating and hepatic bile acids in human, mouse, and rat using a UPLC-MRM-MS-validated method.,
J Lipid Res, 2012
Pubmed ID: 22822028

Other Databases

CHEBI ID
139136
PubChem CID
101657566
Cayman ID
20288

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
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
4th Mar 2024
Updated at
24th Apr 2024