Structure Database (LMSD)

Common Name
Taurocholic acid
Systematic Name
N-(3α,7α,12α-trihydroxy-5β-cholan-24-oyl)-taurine
Synonyms
  • Taurocholic Acid
LM ID
LMST05040001
Status
Active
Exact Mass
Calculate m/z
515.291676
Formula
Abbrev





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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID

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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Updated at
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