Mrv0541 07221412072D          

  8  8  0  0  0  0            999 V2000
    1.4692   -8.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -8.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -9.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -8.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -8.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -9.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -8.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <ID>
CHEBI:34768

> <NAME>
furfural

> <DEFINITION>
An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42593

> <SYNONYM>
furfural; Furaldehyde; 2-Furylcarboxaldehyde; 2-Furyl-methanal; 2-Furancarboxaldehyde; 2-Furancarbonal; 2-Furanaldehyde; 2-Furaldehyde; 2-Formylfuran

> <IUPAC_NAME>
furan-2-carbaldehyde

> <FORMULA>
C5H4O2

> <MASS>
96.08410

> <MONOISOTOPIC_MASS>
96.02113

> <CHARGE>
0

> <SMILES>
O=Cc1ccco1

> <INCHI>
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

> <INCHIKEY>
HYBBIBNJHNGZAN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
98-01-1

> <REAXYS_REGISTRY_NUMBER>
105755

> <CHEMIDPLUS>
98-01-1

> <KEGG_COMPOUND_ACCESSION>
C14279

> <KNAPSACK_ACCESSION>
C00030331

> <METACYC_ACCESSION>
CPD0-2357

> <NIST_CHEMISTRY_WEBBOOK>
98-01-1

> <PDBECHEM_ACCESSION>
FU2

> <WIKIPEDIA_ACCESSION>
Furfural

> <YMDB_ACCESSION>
YMDB01459

> <PUBMED_CITATION>
17439666; 21925629; 22081946; 22133603; 22213717; 22277539; 22315196; 22504824; 22512171; 22592554; 22639140; 22648683; 22703600

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