Ketcher 06031613332D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   13.7685   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018   -5.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   -4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018   -7.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936   -5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1642   -5.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9060   -8.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3562   -5.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2231   -5.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0898   -5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1642   -4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  5 10  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  7  9  1  0     0  0
 10 15  1  0     0  0
M  END
> <ID>
CHEBI:8413

> <NAME>
primin

> <DEFINITION>
A 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position.

> <STAR>
3

> <SYNONYM>
Primin; 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione; 2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione; 2-methoxy-6-n-pentyl-p-benzoquinone; 2-methoxy-6-n-pentyl-1,4-benzoquinone

> <IUPAC_NAME>
2-methoxy-6-pentyl-1,4-benzoquinone

> <FORMULA>
C12H16O3

> <MASS>
208.254

> <MONOISOTOPIC_MASS>
208.10994

> <CHARGE>
0

> <SMILES>
C=1(C(C(=CC(C1)=O)OC)=O)CCCCC

> <INCHI>
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

> <INCHIKEY>
WLWIMKWZMGJRBS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1961495

> <CAS_REGISTRY_NUMBER>
15121-94-5

> <REAXYS_REGISTRY_NUMBER>
1961495

> <CHEMIDPLUS>
15121-94-5

> <KEGG_COMPOUND_ACCESSION>
C10390

> <KNAPSACK_ACCESSION>
C00002854

> <PUBMED_CITATION>
11170656; 15462465; 17193236; 17577376; 17827773

$$$$