Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001847

Phytochemical name: potassium;[(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Synonymous chemical names:
sinigrin

External chemical identifiers:
CID:CID_23671158, MolPort-044-726-768

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Chemical structure information

SMILES:
C=CC/C(=N\OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+]

InChI:
InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;

InChIKey:
QKFAFSGJTMHRRY-ICSBZGNSSA-M

DeepSMILES:
C=CC/C=N\OS=O)=O)[O-]))))/SCOCCO))CCC6O))O))O.[K+]

Functional groups:
C=CC, COC(S/C(C)=N/OS(=O)(=O)[O-])C, CO, [K+]

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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-Likeness score: 0.841

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Chemical structure download