LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

3β-Sulfooxy-7β-N-acetylglucosaminylchol-5-en-24-oic acid

Synonyms

LM ID

LMST04010468

Formula

C₃₁H₄₉NO₁₃S

Exact Mass

Calculate m/z

675.292466

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)

HPRJXLRPEFPBBO-SDRRQOEGSA-N

InChi (Click to copy)

InChI=1S/C31H49NO13S/c1-15(4-7-23(34)35)18-5-6-19-24-20(9-11-31(18,19)3)30(2)10-8-17(45-46(40,41)42)12-16(30)13-21(24)43-28-25(32-29(38)39)27(37)26(36)22(14-33)44-28/h13,15,17-22,24-28,32-33,36-37H,4-12,14H2,1-3H3,(H,34,35)(H,38,39)(H,40,41,42)/t15-,17+,18-,19+,20+,21+,22-,24+,25-,26-,27-,28-,30+,31-/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)O)[C@@]4(C)CC[C@]3([H])[C@@]12C