Mrv0541 06101416262D          

 24 24  0  0  0  0            999 V2000
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    6.3233    1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3478   -1.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7467    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596   -2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0775   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  1  1  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 11  1  1  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 14  1  6  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <ID>
CHEBI:78769

> <NAME>
plakortide F free acid

> <DEFINITION>
A marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus.

> <STAR>
3

> <IUPAC_NAME>
{(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid

> <FORMULA>
C20H36O4

> <MASS>
340.49740

> <MONOISOTOPIC_MASS>
340.26136

> <CHARGE>
0

> <SMILES>
CC\C=C\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(O)=O)OO1

> <INCHI>
InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1

> <INCHIKEY>
KCBAKIPOBYUWOG-QIKPMYDRSA-N

> <REAXYS_REGISTRY_NUMBER>
26001135

> <PUBMED_CITATION>
11720540; 21300833

$$$$