ChEBI


  6  5  0  0  1  0  0  0  0  0  1 V2000
    9.3757   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5394   -6.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6699   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337   -6.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5394   -7.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6699   -4.2824    0.0000 O   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
  5  2  2  0  0  0  0
  3  4  1  6  0  0  0
  6  3  1  0  0  0  0
M  END
> <ID>
CHEBI:15686

> <NAME>
(R)-acetoin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43026; CHEBI:10968; CHEBI:10996; CHEBI:335; CHEBI:18680

> <SYNONYM>
(R)-Dimethylketol; (R)-dimethylketol; (R)-acetoin; (R)-Acetoin; (R)-acetoin; (R)-3-Hydroxybutan-2-one; (R)-3-hydroxybutan-2-one; (R)-3-Hydroxy-2-butanone; (R)-3-hydroxy-2-butanone; (R)-2-Acetoin; (R)-2-acetoin

> <IUPAC_NAME>
(3R)-3-hydroxybutan-2-one

> <FORMULA>
C4H8O2

> <MASS>
88.10512

> <MONOISOTOPIC_MASS>
88.05243

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1

> <INCHIKEY>
ROWKJAVDOGWPAT-GSVOUGTGSA-N

> <CAS_REGISTRY_NUMBER>
513-86-0

> <KEGG_COMPOUND_ACCESSION>
C00810

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