Ketcher 01251713462D 1   1.00000     0.00000     0

  9  8  0     1  0            999 V2000
   14.1051   -5.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   -4.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2464   -3.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746   -5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746   -6.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -4.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -3.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440   -6.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  4  5  1  1     0  0
  6  4  1  0     0  0
  6  7  1  1     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
M  END
> <ID>
CHEBI:28354

> <NAME>
1-deoxy-D-xylulose

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19038; CHEBI:621

> <SYNONYM>
1-deoxy-D-xylulose; 1-Deoxy-D-xylulose

> <IUPAC_NAME>
1-deoxy-D-xylulose; 1-deoxy-D-threo-pent-2-ulose

> <FORMULA>
C5H10O4; C5H10O4

> <MASS>
134.131

> <MONOISOTOPIC_MASS>
134.05791

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1

> <INCHIKEY>
IGUZJYCAXLYZEE-RFZPGFLSSA-N

> <KEGG_COMPOUND_ACCESSION>
C06257

> <KNAPSACK_ACCESSION>
C00018095

$$$$