LIPID MAPS

Structure Database (LMSD)

Common Name

Tauro-b-muricholic acid

Systematic Name

N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurine

Synonyms

Tauro-b-muricholate

LM ID

LMST05040012

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)

XSOLDPYUICCHJX-UZUDEGBHSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

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

References

Other Databases

HMDB ID

HMDB00932

CHEBI ID

133057

PubChem CID

21124703

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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