Structure Database (LMSD)

HO N H O S OH O O H H H H H OH
Common Name
Taurochenodeoxycholic acid
Systematic Name
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • Taurochenodeoxycholate
  • 2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
  • TCDCA
LM ID
LMST05040005
Formula
C26H45NO6S
Exact Mass
Calculate m/z
499.296761
Sum Composition
ST 24:1;O3;Tau
Status
Active
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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)
BHTRKEVKTKCXOH-BJLOMENOSA-N
InChi (Click to copy)
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])C[C@@H](O)[C@@]21[H]

References

Other Databases

Wikipedia
Taurochenodeoxycholic_acid
KEGG ID
C05465
HMDB ID
HMDB0000951
CHEBI ID
16525
PubChem CID
387316
SwissLipids ID
SLM:000485376
Cayman ID
31361
PDB ID
TUD
GuidePharm ID
4747

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
-
Updated at
24th Apr 2024