Ketcher 01271711492D 1   1.00000     0.00000     0

 17 19  0     1  0            999 V2000
   12.3856   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2559   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -6.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154   -5.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154   -4.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2559   -4.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3856   -3.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172   -3.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172   -5.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068   -4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068   -5.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288   -6.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585   -6.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1100   -5.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1262   -6.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -7.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1 14  1  6     0  0
  2  3  1  0     0  0
  2  6  1  0     0  0
  2 15  1  6     0  0
  4  5  1  0     0  0
  4  9  2  0     0  0
  5  7  1  0     0  0
  5  8  1  0     0  0
  5 10  1  6     0  0
  6  7  1  0     0  0
  8 11  1  0     0  0
  9 12  1  0     0  0
  9 13  1  0     0  0
 11 12  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
M  END
> <ID>
CHEBI:132831

> <NAME>
beta-maaliene

> <DEFINITION>
A sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7.

> <STAR>
3

> <SYNONYM>
Beta-maaliene; beta-Maaliene

> <IUPAC_NAME>
(1aR,3aS,7bS)-1,1,3a,7-tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene

> <FORMULA>
C15H24

> <MASS>
204.352

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[C@@]12([C@](C1(C)C)(CC[C@]3(C2=C(CCC3)C)C)[H])[H]

> <INCHI>
InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1

> <INCHIKEY>
UPGLJTCDRBIZKP-KYOSRNDESA-N

> <CAS_REGISTRY_NUMBER>
489-29-2

> <REAXYS_REGISTRY_NUMBER>
2554764

> <KNAPSACK_ACCESSION>
C00029818

> <NIST_CHEMISTRY_WEBBOOK>
489-29-2

> <AGRICOLA_CITATION>
IND43854459

> <PUBMED_CITATION>
18404355; 19452246; 21657081; 22978234

$$$$