Marvin  02031211332D          

 17 19  0  0  1  0            999 V2000
   31.1372  -12.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1372  -13.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4226  -12.0522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.4226  -13.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.7082  -12.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.7082  -13.2896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9937  -12.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.7163  -11.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5367  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3806  -12.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2946  -14.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5801  -13.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5960  -12.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4226  -11.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4226  -14.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7081  -14.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1370  -14.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  5  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  6  0  0  0
 13 10  2  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <ID>
CHEBI:10363

> <NAME>
beta-cubebene

> <DEFINITION>
A tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant.

> <STAR>
3

> <SYNONYM>
Beta-cubebene; (3aS-(3aalpha,3bbata,4beta,7alpha,7aS*))-octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1Hcyclopenta(1,3)cyclopropa(1,2)benzene; (-)-beta-cubebene

> <IUPAC_NAME>
(3aS,3bR,4S,7R,7aR)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C

> <INCHI>
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1

> <INCHIKEY>
FSRZGYRCMPZNJF-KHMAMNHCSA-N

> <CAS_REGISTRY_NUMBER>
13744-15-5

> <CHEMIDPLUS>
13744-15-5

> <KEGG_COMPOUND_ACCESSION>
C09648

> <KNAPSACK_ACCESSION>
C00003121

> <METACYC_ACCESSION>
CPD-8803

> <PUBMED_CITATION>
12587209; 15241917; 19370937; 19449812; 20401796; 20433088

$$$$