Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001845

Phytochemical name: Sinigrin

Synonymous chemical names:
allylglucosinolate, myronic acid, allyl-glucosinolate, allyl glucosinolate

External chemical identifiers:
CID:CID_6911854, ZINC:ZINC000013527691, SureChEMBL:SCHEMBL325165

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Chemical structure information

SMILES:
C=CC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/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)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey:
PHZOWSSBXJXFOR-PTGZALFTSA-N

DeepSMILES:
C=CC/C=N\OS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C=CC, C/C(=N\OS(=O)(=O)O)S[C@@H](C)OC, CO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS041112, MSBNK-RIKEN_ReSpect-PS041111, MSBNK-RIKEN_ReSpect-PS041110, MSBNK-RIKEN_ReSpect-PS041107, MSBNK-RIKEN-PR100648, MSBNK-RIKEN_ReSpect-PS041108

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Glucosinolates

NP-Likeness score: 1.404

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Chemical structure download