Marvin  08100710512D          

  8  7  0  0  0  0            999 V2000
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  4  2  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:45630

> <NAME>
4-oxopentanoic acid

> <DEFINITION>
An oxopentanoic acid with the oxo group in the 4-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39149; CHEBI:45628

> <SYNONYM>
Levulinsaeure; levulinic acid; levulic acid; LEVA; Laevulinsaeure; LAEVULINIC ACID; gamma-ketovaleric acid; gamma-ketovaleric acid; beta-acetylpropionic acid; 4-oxovaleric acid; 4-ketovaleric acid; 3-ketobutane-1-carboxylic acid; 3-acetylpropionic acid

> <IUPAC_NAME>
4-oxopentanoic acid

> <FORMULA>
C5H8O3

> <MASS>
116.11522

> <MONOISOTOPIC_MASS>
116.04734

> <CHARGE>
0

> <SMILES>
CC(=O)CCC(O)=O

> <INCHI>
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHIKEY>
JOOXCMJARBKPKM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506796

> <CAS_REGISTRY_NUMBER>
123-76-2

> <GMELIN_REGISTRY_NUMBER>
164703

> <REAXYS_REGISTRY_NUMBER>
506796

> <CHEMIDPLUS>
123-76-2

> <DRUGBANK_ACCESSION>
DB02239

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060006

> <NIST_CHEMISTRY_WEBBOOK>
123-76-2

> <PDBECHEM_ACCESSION>
SHF

> <WIKIPEDIA_ACCESSION>
Levulinic_acid

> <PUBMED_CITATION>
13215009; 16662002; 19246769; 23627123

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