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Structure Database (LMSD)

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Common Name

N-methyltaurocholic acid

Systematic Name

3α,7α,12α-trihydroxy-5β-cholan-24-oyl-N-methyltaurine

Synonyms

cholyl-N-methyltaurine

LM ID

LMST05040023

Formula

C₂₇H₄₇NO₇S

Exact Mass

Calculate m/z

529.307326

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Pygoplites diacanthus (#109741)

Actinopteri (#186623)

N-Methyltaurine N-acyl amidated bile acids and deoxycholic acid in the bile of angelfish (Pomacanthidae): a novel bile acid profile in Perciform fish.,
Steroids, 2014

Pubmed ID: 24291417

String Representations

InChiKey (Click to copy)

HYUKAHONVNJDBF-OCCHXLOTSA-N

InChi (Click to copy)

InChI=1S/C27H47NO7S/c1-16(5-8-24(32)28(4)11-12-36(33,34)35)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(29)13-17(26)14-22(25)30/h16-23,25,29-31H,5-15H2,1-4H3,(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/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(N(C)CCS(O)(=O)=O)=O)CC[C@@]21[H])[H]