Marvin  03240720262D          

  7  6  0  0  0  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    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
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <ID>
CHEBI:17418

> <NAME>
valeric acid

> <DEFINITION>
A straight-chain saturated fatty acid containing five carbon atoms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:27264; CHEBI:44803; CHEBI:43606; CHEBI:113448; CHEBI:7980; CHEBI:27263

> <SYNONYM>
valeric acid, normal; Valeric acid; Valeriansaeure; Valerianic acid; Valerate; propylacetic acid; pentoic acid; PENTANOIC ACID; Pentanoic acid; Pentanoate; n-valeric acid; n-Valeric acid; n-pentanoic acid; n-Pentanoate; n-BuCOOH; CH3-[CH2]3-COOH; 1-butanecarboxylic acid; 1-butanecarboxylic acid

> <IUPAC_NAME>
pentanoic acid

> <FORMULA>
C5H10O2

> <MASS>
102.13170

> <MONOISOTOPIC_MASS>
102.06808

> <CHARGE>
0

> <SMILES>
CCCCC(O)=O

> <INCHI>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

> <INCHIKEY>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
969454

> <CAS_REGISTRY_NUMBER>
109-52-4

> <GMELIN_REGISTRY_NUMBER>
26714

> <REAXYS_REGISTRY_NUMBER>
969454

> <CHEMIDPLUS>
109-52-4

> <DRUGBANK_ACCESSION>
DB02406

> <KEGG_COMPOUND_ACCESSION>
C00803

> <KNAPSACK_ACCESSION>
C00001208

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010005

> <NIST_CHEMISTRY_WEBBOOK>
109-52-4

> <PDBECHEM_ACCESSION>
LEA

> <WIKIPEDIA_ACCESSION>
Valeric acid

> <PUBMED_CITATION>
20507156

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