Ketcher 02011713172D 1   1.00000     0.00000     0

  6  5  0     0  0            999 V2000
   23.1856  -11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3176  -12.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0494  -12.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1897  -10.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4579  -11.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9174  -11.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
M  END
> <ID>
CHEBI:16016

> <NAME>
dihydroxyacetone

> <DEFINITION>
A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39809; CHEBI:5453; CHEBI:14340; CHEBI:24354

> <SYNONYM>
Glycerone; dihydroxyacetone; DIHYDROXYACETONE; Dihydroxyacetone; DHA; Bis(hydroxymethyl) ketone; alpha,alpha'-dihydroxyacetone; 1,3-propanediol-2-one; 1,3-Dihydroxypropanone; 1,3-Dihydroxypropan-2-one; 1,3-Dihydroxydimethyl ketone; 1,3-Dihydroxyacetone; 1,3-Dihydroxy-2-propanone

> <IUPAC_NAME>
1,3-dihydroxypropan-2-one

> <FORMULA>
C3H6O3

> <MASS>
90.078

> <MONOISOTOPIC_MASS>
90.03169

> <CHARGE>
0

> <SMILES>
C(CO)(CO)=O

> <INCHI>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

> <INCHIKEY>
RXKJFZQQPQGTFL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1740268

> <CAS_REGISTRY_NUMBER>
96-26-4

> <REAXYS_REGISTRY_NUMBER>
1740268

> <CHEMIDPLUS>
96-26-4

> <DRUGBANK_ACCESSION>
DB01775

> <KEGG_COMPOUND_ACCESSION>
C00184

> <KEGG_DRUG_ACCESSION>
D07841

> <METACYC_ACCESSION>
DIHYDROXYACETONE

> <NIST_CHEMISTRY_WEBBOOK>
96-26-4

> <PDBECHEM_ACCESSION>
2HA

> <WIKIPEDIA_ACCESSION>
Dihydroxyacetone

> <PUBMED_CITATION>
20936361; 21549029; 21598406; 23543734; 23554234; 23748086; 24209782

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