Marvin  07271011572D          

 17 17  0  0  1  0            999 V2000
   17.9898   -8.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2753   -7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2753   -8.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608   -7.4996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5608   -8.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4188   -7.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4188   -8.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7042   -7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7042   -8.7371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7042   -6.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9897   -5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2753   -6.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2753   -9.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7042   -9.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332   -8.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332   -7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8463   -7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  6  0  0  0
  7 15  2  0  0  0  0
  6 16  1  6  0  0  0
  4 17  1  1  0  0  0
M  END
> <ID>
CHEBI:59873

> <NAME>
pandangolide 1

> <DEFINITION>
A hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a.

> <STAR>
3

> <IUPAC_NAME>
(4R,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione

> <FORMULA>
C12H20O5

> <MASS>
244.28420

> <MONOISOTOPIC_MASS>
244.13107

> <CHARGE>
0

> <SMILES>
C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1

> <INCHI>
InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1

> <INCHIKEY>
LSLSZASQWJAEHT-LPEHRKFASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
11338428

> <PUBMED_CITATION>
16180812

$$$$