Ketcher 06141711542D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
    8.3927  -24.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927  -25.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267  -25.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607  -25.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607  -24.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267  -23.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587  -23.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587  -22.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247  -24.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267  -26.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946  -23.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946  -25.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946  -26.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286  -25.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625  -25.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3202  -25.9350    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
 10  3  1  0     0  0
  5  4  1  0     0  0
 12  4  1  0     0  0
  6  5  1  0     0  0
 11  5  2  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
M  CHG  3   9  -1  10  -1  16   2
M  END
> <ID>
CHEBI:137425

> <NAME>
prohexadione-calcium

> <DEFINITION>
A calcium salt containing equal numbers of prohexadione(2−) and Ca2+ ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals.

> <STAR>
3

> <SYNONYM>
Viviful; prohexadione calcium; ProCa; Pro-Ca; KUH-833; KIM-112; calcium 3-oxido-5-oxo-4-propionylcyclohex-3-enecarboxylate; BX-112

> <IUPAC_NAME>
calcium 3-oxido-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylate

> <BRAND_NAME>
Regalis; Medax Top

> <FORMULA>
C10H10CaO5

> <MASS>
250.262

> <MONOISOTOPIC_MASS>
250.01541

> <CHARGE>
0

> <SMILES>
C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]

> <INCHI>
InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,12H,2-4H2,1H3,(H,14,15);/q;+2/p-2

> <INCHIKEY>
QKWLAUAUUGXSSE-UHFFFAOYSA-L

> <CAS_REGISTRY_NUMBER>
127277-53-6

> <REAXYS_REGISTRY_NUMBER>
9738673

> <CHEMIDPLUS>
127277-53-6

> <METACYC_ACCESSION>
CPD-15293

> <PESTICIDES_ACCESSION>
derivatives/prohexadione-calcium

> <AGRICOLA_CITATION>
IND44016834; IND44197703; IND500594868

> <PUBMED_CITATION>
21598976; 23293882; 24128475; 24426014; 28581737

$$$$