Marvin  03180621442D          

  6  5  0  0  0  0            999 V2000
   -1.5480   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <ID>
CHEBI:30772

> <NAME>
butyric acid

> <DEFINITION>
A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41208; CHEBI:113450; CHEBI:22948; CHEBI:3234

> <SYNONYM>
propylformic acid; propanecarboxylic acid; n-butyric acid; n-butanoic acid; ethylacetic acid; CH3-[CH2]2-COOH; C4:0; butyric acid; Butyric acid; Buttersaeure; butoic acid; BUTANOIC ACID; Butanoic acid; Butanoate; butanic acid; acide butyrique; acide butanoique; 4:0; 1-propanecarboxylic acid; 1-butyric acid; 1-butanoic acid

> <IUPAC_NAME>
butanoic acid

> <FORMULA>
C4H8O2

> <MASS>
88.10510

> <MONOISOTOPIC_MASS>
88.05243

> <CHARGE>
0

> <SMILES>
CCCC(O)=O

> <INCHI>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHIKEY>
FERIUCNNQQJTOY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
906770

> <CAS_REGISTRY_NUMBER>
107-92-6

> <GMELIN_REGISTRY_NUMBER>
26242

> <REAXYS_REGISTRY_NUMBER>
906770

> <CHEMIDPLUS>
107-92-6

> <DRUGBANK_ACCESSION>
DB03568

> <KEGG_COMPOUND_ACCESSION>
C00246

> <KNAPSACK_ACCESSION>
C00001180

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010004

> <METACYC_ACCESSION>
BUTYRIC_ACID

> <NIST_CHEMISTRY_WEBBOOK>
107-92-6

> <PDBECHEM_ACCESSION>
BUA

> <WIKIPEDIA_ACCESSION>
Butyric_acid

> <PUBMED_CITATION>
10736622; 11201044; 11208715; 11238216; 11305323; 12068484; 13678314; 14962641; 15809727; 15810631; 15938880; 19318247; 19366864; 19703412; 21699495; 22038864; 22194341; 22322557; 22339023; 22466881; 10956204; 1542095

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