Summary

IMPPAT Phytochemical identifier: IMPHY004146

Phytochemical name: 2-Hydroxy-3-butenyl glucosinolate

Synonymous chemical names:
progoitrin

External chemical identifiers:
CID:12309644

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Chemical structure information

SMILES:
C=CC(C/C(=NOS(=O)(=O)O)/SC1OC(CO)C(C(C1O)O)O)O

InChI:
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+

InChIKey:
MYHSVHWQEVDFQT-KPKJPENVSA-N

DeepSMILES:
C=CCC/C=NOS=O)=O)O))))/SCOCCO))CCC6O))O))O))))))))O

Functional groups:
C=CC, CO, COC(C)S/C(C)=N/OS(=O)(=O)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: 1.677

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Chemical structure download