Mrv0541 09191414282D          

 15 14  0  0  0  0            999 V2000
    5.9215   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3516   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6371   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7794   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4949   -5.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7805   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7805   -4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9228   -4.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  2  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  4  0  0  0
M  END
> <ID>
CHEBI:83044

> <NAME>
5-dodecenoic acid

> <DEFINITION>
A dodecenoic acid having its double bond in the 5-position.

> <STAR>
3

> <IUPAC_NAME>
dodec-5-enoic acid

> <FORMULA>
C12H22O2

> <MASS>
198.30190

> <MONOISOTOPIC_MASS>
198.16198

> <CHARGE>
0

> <SMILES>
CCCCCCC=CCCCC(O)=O

> <INCHI>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)

> <INCHIKEY>
IJBFSOLHRKELLR-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
23013493

> <PUBMED_CITATION>
11486898; 7586519

$$$$