ChEBI


  9  8  0  0  0  0  0  0  0  0  1 V2000
    9.3813   -5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311   -6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6541   -5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537   -5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035   -6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813   -4.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315   -6.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2533   -5.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <ID>
CHEBI:2490

> <NAME>
6-oxohexanoic acid

> <DEFINITION>
A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6.

> <STAR>
3

> <SYNONYM>
adipic semialdehyde; adipic monoaldehyde; adipic acid semialdehyde; adipic acid monoaldehyde; 6-Oxohexanoic acid; 6-hydroxy caproic acid; 5-formylvaleric acid; 5-carbohydroxy-1-pentanal; 1-hexanal-6-carboxylic acid

> <IUPAC_NAME>
6-oxohexanoic acid

> <FORMULA>
C6H10O3

> <MASS>
130.14180

> <MONOISOTOPIC_MASS>
130.06299

> <CHARGE>
0

> <SMILES>
OC(=O)CCCCC=O

> <INCHI>
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

> <INCHIKEY>
PNPPVRALIYXJBW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
928-81-4

> <REAXYS_REGISTRY_NUMBER>
1752422

> <CHEMIDPLUS>
928-81-4

> <KEGG_COMPOUND_ACCESSION>
C06102

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