Ketcher 01251713402D 1   1.00000     0.00000     0

 10  9  0     1  0            999 V2000
   21.3329   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2045   -4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4745   -4.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4745   -3.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6030   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6030   -5.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7444   -4.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7444   -3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8729   -4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8729   -5.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  3  1  0     0  0
  5  6  1  1     0  0
  7  5  1  0     0  0
  7  8  1  1     0  0
  9  7  1  0     0  0
 10  9  1  0     0  0
M  END
> <ID>
CHEBI:17140

> <NAME>
D-xylulose

> <DEFINITION>
The D-enantiomer of xylulose.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46514; CHEBI:4268; CHEBI:13035; CHEBI:21120

> <SYNONYM>
D-xylulose; D-xylulose; D-Xylulose; D-Xul; D-threo-Pentulose; D-Lyxulose

> <IUPAC_NAME>
D-threo-pent-2-ulose

> <FORMULA>
C5H10O5; C5H10O5

> <MASS>
150.130

> <MONOISOTOPIC_MASS>
150.05282

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1

> <INCHIKEY>
ZAQJHHRNXZUBTE-WUJLRWPWSA-N

> <CAS_REGISTRY_NUMBER>
551-84-8

> <REAXYS_REGISTRY_NUMBER>
1723052

> <DRUGBANK_ACCESSION>
DB03947

> <KEGG_COMPOUND_ACCESSION>
C00310

> <KNAPSACK_ACCESSION>
C00019684

> <METACYC_ACCESSION>
D-XYLULOSE

> <PDBECHEM_ACCESSION>
XUL

> <PUBMED_CITATION>
15234337

$$$$