ChEBI


 17 16  0  0  1  0  0  0  0  0  1 V2000
   12.0713   -6.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713   -7.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713   -9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713  -10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713  -11.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713  -13.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2231   -5.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413   -7.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013   -7.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413   -9.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013   -9.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413  -10.5577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013  -10.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413  -11.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4013  -11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4147   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3387   -9.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  1  2  0  0  0  0
  2  8  1  1  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  4 13  1  1  0  0  0
  5 14  1  1  0  0  0
  5 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <ID>
CHEBI:29568

> <NAME>
mycinose

> <STAR>
3

> <SYNONYM>
D-Mycinose; 6-Deoxy-2,3-di-O-methyl-D-allo-hexose

> <IUPAC_NAME>
6-deoxy-2,3-di-O-methyl-D-allose

> <FORMULA>
C8H16O5

> <MASS>
192.20964

> <MONOISOTOPIC_MASS>
192.09977

> <CHARGE>
0

> <SMILES>
[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O

> <INCHI>
InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1

> <INCHIKEY>
QGQQTJFIYNGSEU-CWKFCGSDSA-N

> <KEGG_COMPOUND_ACCESSION>
C11913

$$$$