Summary

IMPPAT Phytochemical identifier: IMPHY011475

Phytochemical name: {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

Synonymous chemical names:
benzyl glucosinolate, benzyl-glucosinolate, benzylglucosinolate, glucotropaeolin, glucotropeolin

External chemical identifiers:
CID:9573945

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Chemical structure information

SMILES:
OCC1OC(S/C(=N/OS(=O)(=O)O)/Cc2ccccc2)C(C(C1O)O)O

InChI:
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+

InChIKey:
QQGLQYQXUKHWPX-XNTDXEJSSA-N

DeepSMILES:
OCCOCS/C=N/OS=O)=O)O))))/Ccccccc6)))))))))CCC6O))O))O

Functional groups:
CO, COC(C)S/C(C)=N/OS(=O)(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(Cc1ccccc1)SC1CCCCO1

Scaffold Graph/Node level:
NC(CC1CCCCC1)SC1CCCCO1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCCC1

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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: 0.942

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Chemical structure download