Marvin  07191309592D          

 25 26  0  0  0  0            999 V2000
   -1.4591    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5978   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.1881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1053   -0.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0375    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  2  0  0  0  0
  8 13  1  0  0  0  0
  9  1  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13 15  2  0  0  0  0
 14 11  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17  8  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
  6 20  1  6  0  0  0
 21 12  1  0  0  0  0
 16 22  1  1  0  0  0
 23 14  1  0  0  0  0
 24 19  1  0  0  0  0
 19 25  1  1  0  0  0
 10 12  2  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <ID>
CHEBI:67555

> <NAME>
15-O-desmethyl-(5Z)-7-oxozeaenol

> <DEFINITION>
A macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against  NF-κB.

> <STAR>
3

> <IUPAC_NAME>
(3S,5Z,8S,9S,11E)-8,9,14,16-tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

> <FORMULA>
C18H20O7

> <MASS>
348.34720

> <MONOISOTOPIC_MASS>
348.12090

> <CHARGE>
0

> <SMILES>
C[C@H]1C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2cc(O)cc(O)c2C(=O)O1

> <INCHI>
InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1

> <INCHIKEY>
PVEKMPNUMRVXDU-DWCLIQAISA-N

> <PUBMED_CITATION>
21513293

$$$$