Summary

IMPPAT Phytochemical identifier: IMPHY005519

Phytochemical name: 1-Methylethyl glucosinolate

Synonymous chemical names:
glucoputranjivin

External chemical identifiers:
CID:20843337, ChEMBL:CHEMBL2208210, ChEBI:79331, ZINC:ZINC000004097573

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1

InChIKey:
WGIQZGDVCQDPTG-WUBUQRIPSA-N

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/CC)C))))[C@@H][C@H][C@@H]6O))O))O

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

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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: 1.281

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Chemical structure download