13845940
  CDK     0602212312

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.6884    1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1393   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3 23  1  0  0  0  0 
  4 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 16  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 11  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 13 18  2  0  0  0  0 
 14 19  2  0  0  0  0 
 15 17  1  0  0  0  0 
 15 21  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 23  1  0  0  0  0 
 20 22  1  0  0  0  0 
 22 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:175587

> <NAME>
Piperochromanoic acid

> <STAR>
2

> <IUPAC_NAME>
2-[(3Z)-4,8-dimethylnona-3,7-dienyl]-8-hydroxy-3-methylidene-4H-chromene-6-carboxylic acid

> <FORMULA>
C22H28O4

> <MASS>
356.462

> <MONOISOTOPIC_MASS>
356.19876

> <CHARGE>
0

> <SMILES>
O1C(CC/C=C(\CCC=C(C)C)/C)C(CC2=C1C(O)=CC(=C2)C(O)=O)=C

> <INCHI>
InChI=1S/C22H28O4/c1-14(2)7-5-8-15(3)9-6-10-20-16(4)11-17-12-18(22(24)25)13-19(23)21(17)26-20/h7,9,12-13,20,23H,4-6,8,10-11H2,1-3H3,(H,24,25)/b15-9-

> <INCHIKEY>
XBOKPWYVDNVFMX-DHDCSXOGSA-N

$$$$