Structure Database (LMSD)

Common Name
SNAG-delta5-CA
Systematic Name
3β-sulfooxy-7β-N-acetylglucosaminyl-5-cholen-24-oic acid
Synonyms
LM ID
LMST05050051
Status
Active
Exact Mass
Calculate m/z
673.313201
Formula


Download as...
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)
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]

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 46
Rings 5
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 627.43
Topological Polar Surface Area 211.22
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 5.73
Molar Refractivity 167.25

Admin

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