Marvin  11061211062D          

 21 23  0  0  1  0            999 V2000
    6.6044   -4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -5.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0168   -5.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6842   -5.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4293   -4.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967   -6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3517   -5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -4.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -5.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095   -6.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   -6.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -6.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5140   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8113   -6.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -7.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -3.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -3.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -6.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  6  0  0  0
  4  3  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
  2 10  1  6  0  0  0
  3 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  2  0  0  0  0
M  END
> <ID>
CHEBI:70866

> <NAME>
neopentalenolactone D

> <DEFINITION>
A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid.

> <STAR>
3

> <IUPAC_NAME>
(1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-4,4a,6a,7,8,9-hexahydro-3H-pentaleno[6a,1-c]pyran-5-carboxylic acid

> <FORMULA>
C15H20O4

> <MASS>
264.31690

> <MONOISOTOPIC_MASS>
264.13616

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O

> <INCHI>
InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1

> <INCHIKEY>
ZMLAXRVFMBEJIF-GCTGHDABSA-N

> <METACYC_ACCESSION>
CPD-13623

> <PUBMED_CITATION>
19485417; 21250661

$$$$