LIPID MAPS

Structure Database (LMSD)

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Common Name

SNAG-delta5-CA

Systematic Name

3β-sulfooxy-7β-N-acetylglucosaminyl-5-cholen-24-oic acid

Synonyms

LM ID

LMST05050051

Formula

C₃₂H₅₁NO₁₂S

Exact Mass

Calculate m/z

673.313201

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)

YXAGJPCGPKMTNG-LGBRWLQSSA-N

InChi (Click to copy)

InChI=1S/C32H51NO12S/c1-16(5-8-25(36)37)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(45-46(40,41)42)13-18(31)14-23(26)43-30-27(33-17(2)35)29(39)28(38)24(15-34)44-30/h14,16,19-24,26-30,34,38-39H,5-13,15H2,1-4H3,(H,33,35)(H,36,37)(H,40,41,42)/t16-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/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)O)CC[C@@]21[H]