1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose
Basic information
- CAS
19253-84-0- Standard SMILES
O=S(=O)(O)ON=C(Cc1ccc(O)cc1)SC1OC(CO)C(O)C(O)C1O- InChIKey
WWBNBPSEKLOHJU-UHFFFAOYSA-N- Molecular formula
- C14H19NO10S2
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.04503815
Overview
sinalbin has been reported in Sinapis alba, Crambe koktebelica, and other organisms with data available.
Names & identifiers
- Preferred name
- 1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose
- IUPAC
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
- English name
- GLUCOSINALBIN
- Molecular formula
- C14H19NO10S2
- Molecular weight
- 425.43
Names & synonyms
DTXSID908719831-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose1-S-[2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranoseRefChem:1057126DTXCID20819590p-Hydroxybenzyl glucosinolateSINALBIN, POTASSIUM SALTSCHEMBL29354018[2-[3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy]ethyl]trimethylammonium, saltwith 1-thio-beta-D-glucopyranose 1-[4-hydroxy-N-(sulphooxy)phenylacetimidate] (1GlucosilbateGlucosinalbateGlucosinalbin（Sinalbin）
Show more names
p-Hydroxybenzylglucosinolatep-hydroxybenzylglucosinolate,glucosinalbinb-D-Glucopyranose, 1-thio-,1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate]β-D-Glucopyranose, 1-thio-, 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate]1-Thio-β-D-glucopyranose 1-[N-(hydroxysulfonyloxy)-4-hydroxybenzeneethaneimidate]1-Thio-β-D-glucopyranose 1-[N-(hydroxysulfonyloxy)-2-(4-hydroxyphenyl)ethaneimidate]1-S-[1-[(Hydroxysulfonyloxy)imino]-2-(4-hydroxyphenyl)ethyl]-1-thio-β-D-glucopyranose
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 220 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 602
Experimental & physicochemical properties
Melting Point191 - 192 °C
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- -3.01 · -3.01±0.18(Predicted)
- form
- Solid
- color
- White to light yellow
- FDA UNII
- 3 RB28MCY · MZ3RB28MCY
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesGlucosinalbate is a natural product that can be isolated from Arabidopsis thaliana[1].
Additional notes
DefinitionChEBI: Glucosinalbin is an alkylglucosinolate.
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Compound notes
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