54691418
  CDK     0404242200

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8147    1.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1496    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  2  8  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3  9  1  0  0  0  0 
  3 15  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 14  1  0  0  0  0 
  6 15  2  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 16  1  6  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 17  1  6  0  0  0 
 11 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:229989

> <NAME>
5,6-Isopropylidene-L-ascorbic acid

> <STAR>
2

> <IUPAC_NAME>
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-uran-5-one

> <FORMULA>
C9H12O6

> <MASS>
216.189

> <MONOISOTOPIC_MASS>
216.06339

> <CHARGE>
0

> <SMILES>
O1[C@]([C@]2(OC(=O)C(O)=C2O)[H])(COC1(C)C)[H]

> <INCHI>
InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,10-11H,3H2,1-2H3/t4-,7+/m0/s1

> <INCHIKEY>
POXUQBFHDHCZAD-MHTLYPKNSA-N

> <KEGG_DRUG_ACCESSION>
D81784

$$$$