Marvin  03211215442D          

 13 12  0  0  0  0            999 V2000
    4.0938    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    2.3592    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3793    1.9467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0938    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    3.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  8  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
 12  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  6  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:29001

> <NAME>
(3R)-3-isopropenyl-6-oxoheptanoate

> <DEFINITION>
An optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18560; CHEBI:202

> <SYNONYM>
(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate; (3R)-3-isopropenyl-6-oxoheptanoate; (3R)-3-Isopropenyl-6-oxoheptanoate

> <IUPAC_NAME>
(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate

> <FORMULA>
C10H15O3

> <MASS>
183.22430

> <MONOISOTOPIC_MASS>
183.10267

> <CHARGE>
-1

> <SMILES>
CC(=C)[C@H](CCC(C)=O)CC([O-])=O

> <INCHI>
InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1

> <INCHIKEY>
NJOIWWRMLFSDTM-SECBINFHSA-M

> <KEGG_COMPOUND_ACCESSION>
C11405

$$$$