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Structure Database (LMSD)

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Common Name

N-methyltaurodeoxycholic acid

Systematic Name

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

Synonyms

Deoxycholyl-N-methyltaurine

LM ID

LMST05040024

Formula

C₂₇H₄₇NO₆S

Exact Mass

Calculate m/z

513.312411

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)

XCQDQQXFEPSKAJ-DIENXTIDSA-N

InChi (Click to copy)

InChI=1S/C27H47NO6S/c1-17(5-10-25(31)28(4)13-14-35(32,33)34)21-8-9-22-20-7-6-18-15-19(29)11-12-26(18,2)23(20)16-24(30)27(21,22)3/h17-24,29-30H,5-16H2,1-4H3,(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1

SMILES (Click to copy)

[C@]12(CC[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]