Ketcher 05171612542D 1   1.00000     0.00000     0

 18 17  0     0  0            999 V2000
   -1.1959   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1963   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7944   -2.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284   -1.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -3.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
  2 18  2  0     0  0
M  END
> <ID>
CHEBI:76308

> <NAME>
tetradecanedioic acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids.

> <STAR>
3

> <SYNONYM>
Tetradecane-1,14-dioic acid; NSC 9504; Dodecamethylenedicarboxylic acid; 1,14-Tetradecanedioic acid; 1,12-Dodecanedicarboxylic acid

> <IUPAC_NAME>
tetradecanedioic acid

> <FORMULA>
C14H26O4

> <MASS>
258.354

> <MONOISOTOPIC_MASS>
258.18311

> <CHARGE>
0

> <SMILES>
OC(CCCCCCCCCCCCC(O)=O)=O

> <INCHI>
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)

> <INCHIKEY>
HQHCYKULIHKCEB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
821-38-5

> <REAXYS_REGISTRY_NUMBER>
1788202

> <CHEMIDPLUS>
821-38-5

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170018

> <AGRICOLA_CITATION>
IND20531106

> <PUBMED_CITATION>
3183053

$$$$