Marvin  01070800422D          

 14 13  0  0  0  0            999 V2000
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  2  2  0  0  0  0
  3 13  2  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
 11  2  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <ID>
CHEBI:41865

> <NAME>
sebacic acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41860; CHEBI:9071

> <SYNONYM>
Sebacinsaeure; SEBACIC ACID; Sebacic acid; Decanedioic acid; 1,8-dicarboxyoctane; 1,10-decanedioic acid

> <IUPAC_NAME>
decanedioic acid

> <FORMULA>
C10H18O4

> <MASS>
202.24752

> <MONOISOTOPIC_MASS>
202.12051

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <INCHIKEY>
CXMXRPHRNRROMY-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1210591

> <CAS_REGISTRY_NUMBER>
111-20-6

> <GMELIN_REGISTRY_NUMBER>
102423

> <REAXYS_REGISTRY_NUMBER>
1210591

> <CHEMIDPLUS>
111-20-6

> <DRUGBANK_ACCESSION>
DB07645

> <KEGG_COMPOUND_ACCESSION>
C08277

> <KNAPSACK_ACCESSION>
C00001202

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170006

> <METACYC_ACCESSION>
CPD-3623

> <NIST_CHEMISTRY_WEBBOOK>
111-20-6

> <PDBECHEM_ACCESSION>
DEC

> <WIKIPEDIA_ACCESSION>
Sebacic_acid

> <PUBMED_CITATION>
22770225; 9439441

$$$$