Summary

IMPPAT Phytochemical identifier: IMPHY004101

Phytochemical name: 1-S-[(1Z)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose

Synonymous chemical names:
glucocapparin, glucocapparine, methyl glucosinolate, methylglucosinolate

External chemical identifiers:
CID:21600408, ChEBI:79328, ZINC:ZINC000004097558

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Chemical structure information

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

InChI:
InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1

InChIKey:
UBTOEGCOMHAXGV-VECAIYLJSA-N

DeepSMILES:
OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/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: 1.46

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Chemical structure download