Structure Database (LMSD)

N H H H H H O S O O OH H HO OH OH
Common Name
Taurohyocholic acid
Systematic Name
N-(3α,6α,7α-Trihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • Taurohyocholate
  • Tauro-gamma-muricholic Acid
  • Taurine Hyocholate
  • THCA
LM ID
LMST05040010
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-QZEPYOAJSA-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@]([H])([C@@H](O)[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]23[H])C[C@H](O)C1

References

Other Databases

KEGG ID
C15516
CHEBI ID
52022
PubChem CID
11954195

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
-
Updated at
24th Apr 2024