Structure Database (LMSD)

Common Name
Taurohyodeoxycholic acid
Systematic Name
N-(3α,6α-Dihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • THDCA
  • Taurine Hyodeoxycholate
LM ID
LMST05040028
Formula
C26H45NO6S
Exact Mass
Calculate m/z
499.296761
Sum Composition
ST 24:1;O3;Tau
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sus scrofa (#9823)
Mammalia (#40674)
Effect of taurohyodeoxycholic acid, a hydrophilic bile salt, on bile salt and biliary lipid secretion in the rat.,
Dig Dis Sci, 1994
Pubmed ID: 7956608

String Representations

InChiKey (Click to copy)
HMXPOCDLAFAFNT-BHYUGXBJSA-N
InChi (Click to copy)
InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20+,21+,22+,23+,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[C@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
139138
PubChem CID
119046

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 488.53
Topological Polar Surface Area 123.93
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.79
Molar Refractivity 132.35

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Created at
5th Mar 2024
Updated at
24th Apr 2024