Marvin  02281317072D          

 20 21  0  0  0  0            999 V2000
    8.6345   -9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163   -8.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0470   -8.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   -8.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5973   -8.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487   -9.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5013   -8.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -9.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6881  -10.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550  -11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0230  -10.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689   -9.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3540  -12.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8074  -11.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562   -9.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233   -8.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108   -7.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776   -7.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357   -7.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  5  6  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
  1  7  1  0  0  0  0
 12 15  2  0  0  0  0
  2  3  1  0  0  0  0
 13 16  1  1  0  0  0
  3  8  2  0  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  9  2  1  6  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 18 20  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <ID>
CHEBI:66089

> <NAME>
isosecotanapartholide

> <DEFINITION>
A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase.

> <STAR>
3

> <IUPAC_NAME>
(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one

> <FORMULA>
C15H18O5

> <MASS>
278.30040

> <MONOISOTOPIC_MASS>
278.11542

> <CHARGE>
0

> <SMILES>
CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@@H](O)CC1=O

> <INCHI>
InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1

> <INCHIKEY>
XXYRTFCLQHKIDU-MJVIPROJSA-N

> <REAXYS_REGISTRY_NUMBER>
6521695

> <PUBMED_CITATION>
12735688

$$$$