Mrv0541 11191312162D          

 20 19  0  0  0  0            999 V2000
   17.7033   -2.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9877   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2719   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5560   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8401   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1243   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4084   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814   -2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   -2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <ID>
CHEBI:73722

> <NAME>
hexadecanedioic acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane.

> <STAR>
3

> <SYNONYM>
Thapsic acid; 1,16-Hexadecanedioic acid; 1,14-Tetradecanedicarboxylic acid

> <IUPAC_NAME>
hexadecanedioic acid

> <FORMULA>
C16H30O4

> <MASS>
286.40700

> <MONOISOTOPIC_MASS>
286.21441

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)

> <INCHIKEY>
QQHJDPROMQRDLA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
505-54-4

> <REAXYS_REGISTRY_NUMBER>
1792831

> <CHEMIDPLUS>
505-54-4

> <KEGG_COMPOUND_ACCESSION>
C19615

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170022

> <METACYC_ACCESSION>
CPD-10511

> <PUBMED_CITATION>
23239314; 4372285; 4703570

$$$$