Marvin  03180621182D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <ID>
CHEBI:30768

> <NAME>
propionic acid

> <DEFINITION>
A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26304; CHEBI:45227; CHEBI:8476

> <SYNONYM>
pseudoacetic acid; propoic acid; Propionsaeure; propionic acid; Propionic acid; propioic acid; PROPANOIC ACID; Propanoic acid; PA; methylacetic acid; metacetonic acid; ethylformic acid; ethanecarboxylic acid; CH3-CH2-COOH; carboxyethane; acide propionique; acide propanoique

> <IUPAC_NAME>
propanoic acid

> <FORMULA>
C3H6O2

> <MASS>
74.07850

> <MONOISOTOPIC_MASS>
74.03678

> <CHARGE>
0

> <SMILES>
CCC(O)=O

> <INCHI>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

> <INCHIKEY>
XBDQKXXYIPTUBI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506071

> <CAS_REGISTRY_NUMBER>
79-09-4

> <GMELIN_REGISTRY_NUMBER>
1821

> <CHEMIDPLUS>
79-09-4

> <DRUGBANK_ACCESSION>
DB03766

> <KEGG_COMPOUND_ACCESSION>
C00163

> <KEGG_DRUG_ACCESSION>
D02310

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010003

> <NIST_CHEMISTRY_WEBBOOK>
79-09-4

> <PDBECHEM_ACCESSION>
PPI

> <PUBMED_CITATION>
15868474; 1628870; 16763906

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