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Structure Database (LMSD)

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Common Name

Taurocholic acid

Systematic Name

N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine

Synonyms

Taurocholate
TCA

LM ID

LMST05040001

Formula

C₂₆H₄₅NO₇S

Exact Mass

Calculate m/z

515.291676

Sum Composition

ST 24:1;O4;Tau

Status

Active

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Main

Classification

String Representations

InChiKey (Click to copy)

WBWWGRHZICKQGZ-HZAMXZRMSA-N

InChi (Click to copy)

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

SMILES (Click to copy)

[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(NCCS(O)(=O)=O)=O)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

The capacity of human liver homogenates to synthesize taurocholic and glycocholic acid in vitro.,
Scand J Clin Lab Invest, 1966

Pubmed ID: 5959320

Other Databases

Wikipedia

Taurocholic acid

KEGG ID

C05122

HMDB ID

HMDB0000036

CHEBI ID

28865

PubChem CID

6675

SwissLipids ID

SLM:000485655

Cayman ID

31374

PDB ID

TCH

GuidePharm ID

4547

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