Showing entry for Sinigrin

PhytoHub ID

PHUB000820

Name

Sinigrin

Systematic Name

Not Available

Synonyms

• 2-Propenyl glucosinolate
• Allylglucosinolate
• Prop-2-enylglucosinolate

CAS Number

Not Available

Average Mass

358.36

Monoisotopic Mass

358.027197027

Chemical Formula

C₁₀H₁₆NO₉S₂

IUPAC Name

(E)-(1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate

InChI Key

PHZOWSSBXJXFOR-SLUPHILHNA-M

InChI Identifier

InChI=1/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6+/t5?,7-,8+,9?,10+/s2

SMILES

OCC1O[C@@H](S\C(CC=C)=N\OS([O-])(=O)=O)C(O)[C@@H](O)[C@@H]1O

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Sinigrin

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