LIPID MAPS

Structure Database (LMSD)

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Common Name

BA-delta5-3beta,7beta-diol 3betaS,7betaGlcNAc,24T

Systematic Name

3β-Sulfooxy-7β-N-acetylglucosaminylchol-5-en-24-oyltaurine

Synonyms

LM ID

LMST04010469

Formula

C₃₃H₅₄N₂O₁₅S₂

Exact Mass

Calculate m/z

782.296567

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates.,
J Steroid Biochem Mol Biol, 2020

Pubmed ID: 33246156

DOI: 10.1016/j.jsbmb.2020.105794

String Representations

InChiKey (Click to copy)

PRSOHJXJHIWCBU-IBFZVVAFSA-N

InChi (Click to copy)

InChI=1S/C33H54N2O15S2/c1-17(4-7-25(37)34-12-13-51(42,43)44)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(50-52(45,46)47)14-18(32)15-23(26)48-30-27(35-31(40)41)29(39)28(38)24(16-36)49-30/h15,17,19-24,26-30,35-36,38-39H,4-14,16H2,1-3H3,(H,34,37)(H,40,41)(H,42,43,44)(H,45,46,47)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1

SMILES (Click to copy)

C1C[C@H](OS(=O)(O)=O)CC2=C[C@H](O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)O)O)O)CO)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]12C