Ketcher 09031513352D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    6.0690   -8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -9.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -9.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -9.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006   -8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9347   -9.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721   -6.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394   -8.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  8  7  1  0     0  0
  1  8  1  0     0  0
  2  9  1  0     0  0
  7 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
M  END
> <ID>
CHEBI:30813

> <NAME>
decanoic acid

> <DEFINITION>
A C10, straight-chain saturated fatty acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41906; CHEBI:23572; CHEBI:4347

> <SYNONYM>
n-decylic acid; n-decoic acid; n-decanoic acid; n-Capric acid; Kaprinsaeure; Dekansaeure; Decylic acid; decoic acid; DECANOIC ACID; Decanoic acid; Decanoate; CH3-[CH2]8-COOH; caprinic acid; capric acid; C10:0; 10:0; 1-nonanecarboxylic acid

> <IUPAC_NAME>
decanoic acid

> <FORMULA>
C10H20O2

> <MASS>
172.265

> <MONOISOTOPIC_MASS>
172.14633

> <CHARGE>
0

> <SMILES>
C(CCCCCC)CCC(=O)O

> <INCHI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHIKEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1754556

> <CAS_REGISTRY_NUMBER>
334-48-5

> <GMELIN_REGISTRY_NUMBER>
69184

> <CHEMIDPLUS>
334-48-5

> <DRUGBANK_ACCESSION>
DB03600

> <ECMDB_ACCESSION>
ECMDB21204

> <KEGG_COMPOUND_ACCESSION>
C01571

> <KNAPSACK_ACCESSION>
C00001213

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010010

> <METACYC_ACCESSION>
CPD-3617

> <NIST_CHEMISTRY_WEBBOOK>
334-48-5

> <PDBECHEM_ACCESSION>
DKA

> <YMDB_ACCESSION>
YMDB00677

> <PUBMED_CITATION>
19168249; 20661498; 24284257; 24357269

$$$$