CDK     1018121544

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.3583    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -0.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6463    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.4583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9332   -0.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2222   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.8740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2265    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    3.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612   -2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  1  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 15  1  0  0  0  0 
  3  6  1  0  0  0  0 
  9 16  2  0  0  0  0 
  5  4  1  0  0  0  0 
  5 17  1  1  0  0  0 
  5 10  1  0  0  0  0 
  6 18  1  6  0  0  0 
  6  7  1  0  0  0  0 
  3 19  1  1  0  0  0 
  7  8  1  0  0  0  0 
  3 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 19 23  2  0  0  0  0 
M  END
> <ID>
CHEBI:69972

> <NAME>
15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid

> <DEFINITION>
A natural product found in Metasequoia glyptostroboides. 

> <STAR>
2

> <SYNONYM>
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-4-oxobut-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

> <FORMULA>
C19H28O3

> <MASS>
304.42380

> <MONOISOTOPIC_MASS>
304.20384

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O

> <INCHI>
InChI=1S/C19H28O3/c1-13(12-20)6-8-15-14(2)7-9-16-18(15,3)10-5-11-19(16,4)17(21)22/h6,12,15-16H,2,5,7-11H2,1,3-4H3,(H,21,22)/b13-6+/t15-,16+,18+,19-/m0/s1

> <INCHIKEY>
NBGCWDAYASHSEK-WCBDFPTQSA-N

> <PUBMED_CITATION>
21226514

$$$$