Marvin  08070714452D          

 12 12  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8413   -0.7145    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9683    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  6  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <ID>
CHEBI:3680

> <NAME>
chrysanthemic acid

> <DEFINITION>
A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3.

> <STAR>
3

> <SYNONYM>
Chrysanthemumsaeure; chrysanthemummonocarboxylic acid; Chrysanthemic acid

> <IUPAC_NAME>
2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid

> <FORMULA>
C10H16O2

> <MASS>
168.23284

> <MONOISOTOPIC_MASS>
168.11503

> <CHARGE>
0

> <SMILES>
CC(C)=CC1C(C(O)=O)C1(C)C

> <INCHI>
InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)

> <INCHIKEY>
XLOPRKKSAJMMEW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2043418

> <CAS_REGISTRY_NUMBER>
10453-89-1

> <CHEMIDPLUS>
10453-89-1

> <KEGG_COMPOUND_ACCESSION>
C09842

> <LINCS_ACCESSION>
LSM-21601

> <PUBMED_CITATION>
13083; 16328989; 17226179; 24253739

$$$$