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Structure Database (LMSD)

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Common Name

tauro-delta-22-beta-muricholic acid

Systematic Name

N-(3α,6β,7β-Trihydroxy-5β-22-cholen-24-oyl)-taurine

Synonyms

LM ID

LMST05040025

Formula

C₂₆H₄₃NO₇S

Exact Mass

Calculate m/z

513.276026

Sum Composition

ST 24:2;O4;Tau

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rattus norvegicus (#10116)

Mammalia (#40674)

Taurine conjugate of 3 alpha,6 beta,7 beta-trihydroxy-5 beta,22-cholen-24-oic acid (tauro-delta 22-beta-muricholate): the major bile acid in the serum of female rats treated with alpha-naphthylisothiocyanate and its secretion by liver slices.,
J Lipid Res, 1993

Pubmed ID: 8496661

String Representations

InChiKey (Click to copy)

JZAIXDCPNUAWTQ-KAJAMYNGSA-N

InChi (Click to copy)

InChI=1S/C26H43NO7S/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/h4,7,15-20,22-24,28,30-31H,5-6,8-14H2,1-3H3,(H,27,29)(H,32,33,34)/b7-4+/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(NCCS(O)(=O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1