Summary

IMPPAT Phytochemical identifier: IMPHY013213

Phytochemical name: Glucohesperalin

Synonymous chemical names:
glucohesperalin

External chemical identifiers:
CID:14574455

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Chemical structure information

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

InChI:
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+

InChIKey:
OOGAQHVYHLPICD-XNTDXEJSSA-N

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

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

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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: 1.262

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Chemical structure download