ChEBI


  9  9  0  0  0  0  0  0  0  0  1 V2000
   12.7393  -10.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910  -11.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3979  -11.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393  -10.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910  -12.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3979  -12.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393  -12.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4392  -12.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0496  -12.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <ID>
CHEBI:16458

> <NAME>
triacetate lactone

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9660; CHEBI:15254; CHEBI:27087

> <SYNONYM>
triacetate lactone; Triacetate lactone; 4-Hydroxy-6-methyl-2-pyrone; 4-hydroxy-6-methyl-2-pyrone

> <IUPAC_NAME>
4-hydroxy-6-methyl-2H-pyran-2-one

> <FORMULA>
C6H6O3

> <MASS>
126.11004

> <MONOISOTOPIC_MASS>
126.03169

> <CHARGE>
0

> <SMILES>
Cc1cc(O)cc(=O)o1

> <INCHI>
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3

> <INCHIKEY>
NSYSSMYQPLSPOD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
675-10-5

> <KEGG_COMPOUND_ACCESSION>
C02752

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