Marvin  12270716182D          

 10  9  0  0  0  0            999 V2000
   -2.5006    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <ID>
CHEBI:30832

> <NAME>
adipic acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2489; CHEBI:22268

> <SYNONYM>
INS No. 355; E355; E-355; E 355; Adipinsaeure; adipinic acid; adipic acid; Adipic acid; 1,6-hexanedioic acid; 1,4-butanedicarboxylic acid

> <IUPAC_NAME>
hexanedioic acid

> <FORMULA>
C6H10O4

> <MASS>
146.14120

> <MONOISOTOPIC_MASS>
146.05791

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

> <INCHIKEY>
WNLRTRBMVRJNCN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1209788

> <CAS_REGISTRY_NUMBER>
124-04-9

> <GMELIN_REGISTRY_NUMBER>
3166

> <REAXYS_REGISTRY_NUMBER>
1209788

> <CHEMIDPLUS>
124-04-9

> <KEGG_COMPOUND_ACCESSION>
C06104

> <KEGG_DRUG_ACCESSION>
D08839

> <KNAPSACK_ACCESSION>
C00001178

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170048

> <METACYC_ACCESSION>
ADIPATE

> <NIST_CHEMISTRY_WEBBOOK>
124-04-9

> <PDBECHEM_ACCESSION>
0L1

> <WIKIPEDIA_ACCESSION>
Adipic_acid

> <PUBMED_CITATION>
22770225; 24491734; 24895214

$$$$