Structure Database (LMSD)

Common Name
SNAG-delta5-CT
Systematic Name
3β-sulfooxy-7β-N-acetylglucosaminyl-5-cholen-24-oyl taurine
Synonyms
LM ID
LMST05050053
Status
Active
Exact Mass
Calculate m/z
780.317302
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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]

References

Reference
Identification of unusual 7-oxygenated bile acid sulfates in a patient with Niemann-Pick disease, type C.
J Lipid Res, 2001
DOI: 10.1016/S0022-2275(20)32210-0
PMID: 11590212

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 5
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 709.12
Topological Polar Surface Area 257.39
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 16
logP 6.47
Molar Refractivity 189.93

Admin

Created at
18th Feb 2021
Updated at
24th Feb 2021