Marvin  02181114212D          

 13 13  0  0  0  0            999 V2000
    6.3484   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1820   -7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -7.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146   -8.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -5.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -5.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -7.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -7.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -6.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -4.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   -5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4241   -5.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  8  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:28045

> <NAME>
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid

> <DEFINITION>
A 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:37436; CHEBI:1244

> <SYNONYM>
Otmcpa; 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid; 2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid

> <IUPAC_NAME>
(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid

> <FORMULA>
C10H14O3

> <MASS>
182.21640

> <MONOISOTOPIC_MASS>
182.09429

> <CHARGE>
0

> <SMILES>
CC1=CC(=O)C(CC(O)=O)C1(C)C

> <INCHI>
InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)

> <INCHIKEY>
UJJNLVMCZZZXFW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3263762

> <CAS_REGISTRY_NUMBER>
1130-49-0

> <REAXYS_REGISTRY_NUMBER>
3263762

> <CHEMIDPLUS>
1130-49-0

> <KEGG_COMPOUND_ACCESSION>
C07159

> <PUBMED_CITATION>
6848481

$$$$