Summary

IMPPAT Phytochemical identifier: IMPHY017305

Phytochemical name: Furyl hydroxymethyl ketone

Synonymous chemical names:
2-(hydroxyacetyl)furan, furyl hydroxy methyl ketone,+, furyl-hydroxymethylketone

External chemical identifiers:
CID:519466, ZINC:ZINC000014442483, FDASRS:9U7H4P11RD, SureChEMBL:SCHEMBL51450, MolPort-001-787-127

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Chemical structure information

SMILES:
OCC(=O)c1ccco1

InChI:
InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2

InChIKey:
RSZZMVPSHLKFQY-UHFFFAOYSA-N

DeepSMILES:
OCC=O)cccco5

Functional groups:
CO, cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.33

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Chemical structure download