Summary

IMPPAT Phytochemical identifier: IMPHY002003

Phytochemical name: 5-Methylfurfural

Synonymous chemical names:
5-methyl-2-furaldehyde, 5-methyl-2-furfuraldehyde, 5-methyl-furfural, furfural, 5-methyl, furfural,5-methyl, α-methylfurfural

External chemical identifiers:
CID:12097, ChEMBL:CHEMBL2230304, ChEBI:2091, ZINC:ZINC000000900814, FDASRS:4482BZC72D, SureChEMBL:SCHEMBL51606, MolPort-016-899-215

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Chemical structure information

SMILES:
Cc1ccc(o1)C=O

InChI:
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChIKey:
OUDFNZMQXZILJD-UHFFFAOYSA-N

DeepSMILES:
Ccccco5)C=O

Functional groups:
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: -0.485

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Chemical structure download