Marvin  12161111592D          

 15 14  0  0  0  0            999 V2000
   11.5886   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5886   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   -4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0176   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0176   -4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3031   -4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4466   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1582   -3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8739   -3.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1582   -2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 12 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <ID>
CHEBI:45919

> <NAME>
tridecanoic acid

> <DEFINITION>
A C13 straight-chain saturated fatty acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39247; CHEBI:45916

> <SYNONYM>
tridecylic acid; n-tridecoic acid; n-tridecanoic acid; N-TRIDECANOIC ACID; C13:0

> <IUPAC_NAME>
tridecanoic acid

> <FORMULA>
C13H26O2

> <MASS>
214.34430

> <MONOISOTOPIC_MASS>
214.19328

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHIKEY>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
508317

> <CAS_REGISTRY_NUMBER>
638-53-9

> <REAXYS_REGISTRY_NUMBER>
508317

> <CHEMIDPLUS>
638-53-9

> <DRUGBANK_ACCESSION>
DB02448

> <KEGG_COMPOUND_ACCESSION>
C17076

> <KNAPSACK_ACCESSION>
C00007422

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01010013

> <NIST_CHEMISTRY_WEBBOOK>
638-53-9

> <PDBECHEM_ACCESSION>
TDA

$$$$