Marvin  04210613152D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17859

> <NAME>
glutaric acid

> <DEFINITION>
An α,ω-dicarboxylic acid that is a linear five-carbon dicarboxylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43097; CHEBI:5434; CHEBI:24330

> <SYNONYM>
Pentanedioic acid; Glutarsaeure; GLUTARIC ACID; Glutaric acid; 1,5-pentanedioic acid; 1,3-Propanedicarboxylic acid

> <IUPAC_NAME>
pentanedioic acid

> <FORMULA>
C5H8O4

> <MASS>
132.11462

> <MONOISOTOPIC_MASS>
132.04226

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

> <INCHIKEY>
JFCQEDHGNNZCLN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1209725

> <CAS_REGISTRY_NUMBER>
110-94-1

> <GMELIN_REGISTRY_NUMBER>
26809

> <REAXYS_REGISTRY_NUMBER>
1209725

> <CHEMIDPLUS>
110-94-1

> <DRUGBANK_ACCESSION>
DB03553

> <KEGG_COMPOUND_ACCESSION>
C00489

> <KNAPSACK_ACCESSION>
C00001184

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170046

> <NIST_CHEMISTRY_WEBBOOK>
110-94-1

> <PDBECHEM_ACCESSION>
GUA

> <WIKIPEDIA_ACCESSION>
Glutaric_acid

> <PUBMED_CITATION>
24297153; 24587932; 24900967

$$$$