Ketcher 09132116022D 1   1.00000     0.00000     0

 14 13  0     1  0            999 V2000
   23.4904  -14.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4026  -16.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5781  -16.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993  -15.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2505  -14.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9904  -16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9903  -16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832  -14.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9493  -15.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8154  -14.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8154  -13.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814  -15.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8154  -15.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2946  -16.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0     0  0
 12  1  1  0     0  0
  7  2  2  0     0  0
  6  3  2  0     0  0
  4  5  2  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
 12  7  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 10 11  1  6     0  0
 12 13  1  6     0  0
M  END
> <ID>
CHEBI:178008

> <NAME>
L-dehydroascorbic acid hydrate

> <DEFINITION>
A hydrate that is the monohydrate of L-dehydroascorbic acid.

> <STAR>
3

> <SYNONYM>
oxidized vitamin C hydrate; oxidized ascorbic acid hydrate; L-dehydroascorbic acid monohydrate; dehydroascorbic acid hydrate; (5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione hydrate

> <IUPAC_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione--water (1/1)

> <FORMULA>
C6H6O6.H2O

> <MASS>
192.123

> <MONOISOTOPIC_MASS>
192.02700

> <CHARGE>
0

> <SMILES>
O.[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO

> <INCHI>
InChI=1S/C6H6O6.H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-8H,1H2;1H2/t2-,5+;/m0./s1

> <INCHIKEY>
XGEACXUVJVLYDD-RXSVEWSESA-N

> <PUBMED_CITATION>
34395523

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