Marvin  12110810002D          

 15 16  0  0  1  0            999 V2000
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4 14  1  1  0  0  0
  5  3  1  0  0  0  0
  2  5  1  0  0  0  0
  6  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6 15  1  1  0  0  0
  8  7  1  0  0  0  0
  8 11  1  6  0  0  0
  9  7  1  0  0  0  0
  3  9  2  0  0  0  0
 10  8  1  0  0  0  0
  4 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <ID>
CHEBI:43445

> <NAME>
(+)-aristolochene

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43441; CHEBI:32418

> <SYNONYM>
Aristolochene; (1S,7S,8aR)-aristolochene; (+)-aristolochene; (+)-Aristolochene

> <IUPAC_NAME>
7betaH-eremophila-9,11-diene; (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <FORMULA>
C15H24

> <MASS>
204.35106

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C

> <INCHI>
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1

> <INCHIKEY>
YONHOSLUBQJXPR-KCQAQPDRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3588801

> <CAS_REGISTRY_NUMBER>
123408-96-8

> <KEGG_COMPOUND_ACCESSION>
C02004

$$$$