Basic information
- CAS
499-30-9- Standard SMILES
O=S(=O)(O)ON=C(CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CKIJIGYDFNXSET-LFHLZQBKSA-N- Molecular formula
- C15H21NO9S2
- Average molar mass
- 423.5 g/mol
- Monoisotopic mass
- 423.06577359
Overview
gluconasturtiin has been reported in Arabidopsis thaliana and Bos taurus with data available.
Names & identifiers
- Preferred name
- Gluconasturtiin
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
- English name
- Phenethyl glucosinolate potassium salt
- Molecular formula
- C15H21NO9S2
- Molecular weight
- 423.46
Names & synonyms
GluconasturtiinPhenethylglucosinolate499-30-9163ENC977A2-Phenylethyl glucosinolateCHEBI:79347RefChem:9222791-S-((1E)-3-Phenyl-N-(sulfooxy)propanimidoyl)-1-thio-beta-D-glucopyranose(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-3-phenyl-N-sulfooxypropanimidothioatebeta-D-Glucopyranose, 1-S-((1E)-3-phenyl-1-((sulfooxy)imino)propyl)-1-thio-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-3-phenyl-N-sulfooxypropanimidothioate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
Show more names
GLUCONASTURTINGluconasturtiin potassium saltGLUCOSTURTIINgluconasturtiin(1-)
Gluconasturcinbeta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-phenyl-N-sulfooxy-propanimidothioatePHENETHYL GLUCOSINOLATE POTASSIUM SALT2-PhenethylglucosinolateUNII-163ENC977ABRN 00626564-17-00-03740 (Beilstein Handbook Reference)
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 589
Physicochemical properties
- Density
- 1.4442 · 1.4442 (rough estimate)
- refractive index
- 1.75 · 1.7500 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- -3.04 · -3.04±0.18(Predicted)
- color
- Hygroscopic solid
- FDA UNII
- 163 ENC977A · 163ENC977A
- WGK Germany
- 3 · 3
- Toxicity
- 2300 mg/L · cyt-ham-ovr 2300 mg/L MUREAV 348,19,95
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (33.3%)
Safety data
- wgk
- 3
- Toxicity
- cyt-ham-ovr 2300 mg/L MUREAV 348,19,95
Chemistry & industry
Applications
UsesGluconasturtiin Potassium Salt is a glucosinolate natural compound which is a component of many pungent plants. Potential antiinflammatory and anticancer agent.
Suppliers8 total
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
碧语生物科技（上海）有限公司021-26018599
上海陶术生物科技股份有限公司13564774135 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海同田生物技术有限公司021-51320588 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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