Marvin  12031211262D          

 30 31  0  0  0  0            999 V2000
   -2.0557    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  3  5  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4  5  1  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 25 26  2  0  0  0  0
  7  1  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  2  0  0  0  0
 18 28  1  0  0  0  0
  2  3  2  0  0  0  0
 22 29  1  0  0  0  0
 12 14  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <ID>
CHEBI:65562

> <NAME>
callophycoic acid F

> <DEFINITION>
An organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities.

> <STAR>
3

> <IUPAC_NAME>
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid

> <FORMULA>
C27H36O3

> <MASS>
408.57290

> <MONOISOTOPIC_MASS>
408.26645

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1=CCc2cc(ccc2OC1)C(O)=O

> <INCHI>
InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29)/b21-10+,22-12+

> <INCHIKEY>
URXNJUNXUWLMAY-KZVLYIKRSA-N

> <REAXYS_REGISTRY_NUMBER>
11167776

> <PUBMED_CITATION>
17715978

$$$$