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Chemical structure of 4-Methylumbelliferyl-β-D-N,N',N''-Triacetylchitotrioside

GC42452

4-Methylumbelliferyl-β-D-N,N',N''-Triacetylchitotrioside

Also known as N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

4-Methylumbelliferyl-β-D-N,N',N''-triacetylchitotrioside is a fluorogenic substrate for chitinases and chitotriosidases

ChemicalCAS53643-13-3MW785.8FormulaC34H47N3O18
CAS number
53643-13-3
Molecular weight
785.8
Formula
C34H47N3O18
Solubility
DMF： 5mg/mL,DMSO： 10mg/mL
InChIKey
BNYGKUQXGBVTRE-JFWBNMEYSA-N
Catalogue number
GC42452
Brand
GLPBIO
Computed properties PubChem CID 16219671 · XLogP -5.1 · TPSA 311 Ų · H-bond donors 10
XLogP
-5.1
TPSA
311 Ų
H-bond donors
10
H-bond acceptors
18
Rotatable bonds
12
Heavy atoms
55

SMILES CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C

Computed descriptors from PubChem (CID 16219671), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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