Mrv0541 03261417312D          

 16 18  0  0  0  0            999 V2000
    5.4292   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7147   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -0.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9301   -0.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4452   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  0  0  0  0
  3  2  1  0  0  0  0
  9  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
  4 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15  2  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <ID>
CHEBI:51458

> <NAME>
(+)-epi-isozizaene

> <STAR>
3

> <SYNONYM>
(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-ene; (+)-epi-isozizaene

> <IUPAC_NAME>
(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3

> <INCHI>
InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1

> <INCHIKEY>
CYLSPJUZBPWJGC-ITDIGPHOSA-N

> <KEGG_COMPOUND_ACCESSION>
C16269

> <PDBECHEM_ACCESSION>
EL3

$$$$