LIPID MAPS

Structure Database (LMSD)

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Common Name

SNAG-delta5-CG

Systematic Name

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

Synonyms

LM ID

LMST05050052

Formula

C₃₄H₅₄N₂O₁₃S

Exact Mass

Calculate m/z

730.334665

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)

HALUOLCKUPYNDO-HTPXXUAFSA-N

InChi (Click to copy)

InChI=1S/C34H54N2O13S/c1-17(5-8-26(39)35-15-27(40)41)21-6-7-22-28-23(10-12-34(21,22)4)33(3)11-9-20(49-50(44,45)46)13-19(33)14-24(28)47-32-29(36-18(2)38)31(43)30(42)25(16-37)48-32/h14,17,20-25,28-32,37,42-43H,5-13,15-16H2,1-4H3,(H,35,39)(H,36,38)(H,40,41)(H,44,45,46)/t17-,20+,21-,22+,23+,24+,25-,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)NCC(=O)O)CC[C@@]21[H]