Marvin  01070817402D          

 12 11  0  0  0  0            999 V2000
   -3.2151    0.2063    0.0000 O   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
    3.2151   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
 12  9  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <ID>
CHEBI:9300

> <NAME>
suberic acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane.

> <STAR>
3

> <SYNONYM>
Suberinsaeure; Suberic acid; Oktandisaeure; Octanedioic acid; octane-1,8-dioic acid; Korksaeure; hexamethylenedicarboxylic acid; Cork acid; 1,8-Octanedioic acid; 1,6-Hexanedicarboxylic acid; 1,6-dicarboxyhexane

> <IUPAC_NAME>
octanedioic acid

> <FORMULA>
C8H14O4

> <MASS>
174.19436

> <MONOISOTOPIC_MASS>
174.08921

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

> <INCHIKEY>
TYFQFVWCELRYAO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1210161

> <CAS_REGISTRY_NUMBER>
505-48-6

> <REAXYS_REGISTRY_NUMBER>
1210161

> <CHEMIDPLUS>
505-48-6

> <KEGG_COMPOUND_ACCESSION>
C08278

> <KNAPSACK_ACCESSION>
C00001204

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170001

> <METACYC_ACCESSION>
CPD0-1264

> <NIST_CHEMISTRY_WEBBOOK>
505-48-6

> <PDBECHEM_ACCESSION>
OCE

> <WIKIPEDIA_ACCESSION>
Suberic_acid

> <PUBMED_CITATION>
22770225

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