LIPID MAPS

Structure Database (LMSD)

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Common Name

SNAG-delta5-CT

Systematic Name

3β-sulfooxy-7β-N-acetylglucosaminyl-5-cholen-24-oyl taurine

Synonyms

LM ID

LMST05050053

Formula

C₃₄H₅₆N₂O₁₄S₂

Exact Mass

Calculate m/z

780.317302

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)

Identification of unusual 7-oxygenated bile acid sulfates in a patient with Niemann-Pick disease, type C.,
J Lipid Res, 2001

Pubmed ID: 11590212

String Representations

InChiKey (Click to copy)

KLRIUOUKRCSWSF-WRUOKHQASA-N

InChi (Click to copy)

InChI=1S/C34H56N2O14S2/c1-18(5-8-27(39)35-13-14-51(42,43)44)22-6-7-23-28-24(10-12-34(22,23)4)33(3)11-9-21(50-52(45,46)47)15-20(33)16-25(28)48-32-29(36-19(2)38)31(41)30(40)26(17-37)49-32/h16,18,21-26,28-32,37,40-41H,5-15,17H2,1-4H3,(H,35,39)(H,36,38)(H,42,43,44)(H,45,46,47)/t18-,21+,22-,23+,24+,25+,26-,28+,29-,30-,31-,32-,33+,34-/m1/s1

SMILES (Click to copy)

[C@@]12([H])[C@@H](O[C@H]3[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCC(=O)NCCS(=O)(=O)O)CC[C@@]21[H]