LIPID MAPS

Structure Database (LMSD)

Common Name

Tauroursocholic acid

Systematic Name

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

Synonyms

Tauroursocholate

LM ID

LMST05040014

Status

Active

Exact Mass

Calculate m/z

515.291676

Formula

C₂₆H₄₅NO₇S

Abbrev

ST 24:1;O5;T

Show lipids differing only in stereochemistry/bond geometry

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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-FREJXKSPSA-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(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID

HMDB00889

CHEBI ID

145227

PubChem CID

44263378

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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