ChEBI
  Marvin  05140713572D          

 12 12  0  0  1  0            999 V2000
   16.2796  -14.2634    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.5332  -15.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9497  -13.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4958  -14.0060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.3625  -15.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0485  -15.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6124  -14.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3292  -13.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8472  -15.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3924  -14.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9426  -12.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8791  -14.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <ID>
CHEBI:17242

> <NAME>
dehydroascorbic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4358; CHEBI:14108; CHEBI:23592

> <SYNONYM>
Dehydroascorbic acid; dehydroascorbates; Dehydroascorbate

> <IUPAC_NAME>
5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione

> <FORMULA>
C6H6O6

> <MASS>
174.10824

> <MONOISOTOPIC_MASS>
174.01644

> <CHARGE>
0

> <SMILES>
OCC(O)C1OC(=O)C(=O)C1=O

> <INCHI>
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2

> <INCHIKEY>
SBJKKFFYIZUCET-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
490-83-5

> <KEGG_COMPOUND_ACCESSION>
C00425

$$$$