Summary

IMPPAT Phytochemical identifier: IMPHY006716

Phytochemical name: Glucoerucin(1-)

Synonymous chemical names:
4-methylthiobutylglucosinolate

External chemical identifiers:
CID:656538

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Chemical structure information

SMILES:
CSCCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/t7-,9-,10+,11-,12+/m1/s1

InChIKey:
GKUMMDFLKGFCKH-URYVQPGZSA-M

DeepSMILES:
CSCCCCC=NOS=O)=O)[O-]))))S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=NOS(=O)(=O)[O-])S[C@@H](C)OC, CO, CSC

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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: 0.584

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Chemical structure download