Glucoberteroin

Base Information

• Chemical Name: Glucoberteroin
• CAS No.: 29611-01-6
• Deprecated CAS: 536-07-2,78993-11-0
• Molecular Formula: C13H25 N O9 S3
• Molecular Weight: 435.53
• UNII: EJ23Z77QY3
• Wikidata: Q105162207
• Mol file: 29611-01-6.mol

Synonyms:Glucoberteroin;29611-01-6;5-(Methylthio)pentyl glucosinolate;EJ23Z77QY3;Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-;UNII-EJ23Z77QY3;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-6-methylsulfanyl-N-sulfooxyhexanimidothioate;5-Methylthio-n-pentyl glucosinolate;beta-D-Glucopyranose, 1-thio-, 1-[6-(methylthio)-N-(sulfooxy)hexanimidate];C13H25NO9S3;C13-H25-N-O9-S3;((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL) (1E)-6-METHYLSULFANYL-N-SULFOOXYHEXANIMIDOTHIOATE;5-methylthiopentylglucosinolate;5-(METHYLSULFANYL) PENTYL GLUCOSINOLATE;.BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(6-(METHYLTHIO)-N-(SULFOOXY)HEXANIMIDATE);GLUCOPYRANOSE, 1-THIO-, 1-(6-(METHYLTHIO)HEXANOHYDROXIMATE) NO-(HYDROGEN SULFATE), .BETA.-D-

Chemical Property of Glucoberteroin

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: -2.89±0.18(Predicted)
• Flash Point: °C
• PSA: 227.92000
• Density: g/cm³
• LogP: 0.31400
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 435.06914490
• Heavy Atom Count: 26
• Complexity: 540

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• Isomeric SMILES: CSCCCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O