Summary

IMPPAT Phytochemical identifier: IMPHY003174

Phytochemical name: 5-Hydroxymethylfurfural

Synonymous chemical names:
5-(hydroxymethyl)furfural, 5-hydroxymethyl furfural, 5-hydroxymethyl-2-furfural, 5-hydroxymethyl-2-furfuraldehyde, 5-hydroxymethylfurfural

External chemical identifiers:
CID:237332, ChEMBL:CHEMBL185885, ChEBI:412516, ZINC:ZINC000000900788, FDASRS:70ETD81LF0, SureChEMBL:SCHEMBL19176, MolPort-001-770-174

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Chemical structure information

SMILES:
OCc1ccc(o1)C=O

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

InChIKey:
NOEGNKMFWQHSLB-UHFFFAOYSA-N

DeepSMILES:
OCcccco5)C=O

Functional groups:
CO, cC=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: 0.618

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Chemical structure download