ACD/Labs11162113582D

 17 18  0  0  1  0  0  0  0  0  1 V2000
   15.0819   -9.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819   -7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301   -7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -9.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301   -9.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264   -7.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746   -7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746   -9.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264   -9.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782  -10.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301  -11.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3369   -9.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782   -6.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9301   -5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7944  -11.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0978  -11.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
  9 13  1  0  0  0  0
  4 14  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <ID>
CHEBI:80749

> <NAME>
alpha-cadinene

> <DEFINITION>
A cadinene sesquiterpene that consists of 1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene having two methyl substituents at positions 1 and 4 (the 1S,4aS,8aS-configuration).

> <STAR>
3

> <SYNONYM>
Alpha-cadinene; (1S,4aR,8aR)-1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene; (-)-cadina-4,9-diene; (-)-alpha-cadinene

> <IUPAC_NAME>
(1S,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene

> <FORMULA>
C15H24

> <MASS>
204.357

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C

> <INCHI>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1

> <INCHIKEY>
QMAYBMKBYCGXDH-KKUMJFAQSA-N

> <CAS_REGISTRY_NUMBER>
11044-40-9

> <CHEMIDPLUS>
24406-05-1

> <KEGG_COMPOUND_ACCESSION>
C16815

> <KNAPSACK_ACCESSION>
C00020051

> <METACYC_ACCESSION>
CPD-8788

> <NIST_CHEMISTRY_WEBBOOK>
24406-05-1

> <AGRICOLA_CITATION>
IND43757670; IND43778891; IND43895546

> <PUBMED_CITATION>
16913486; 17510986; 18264780; 18372084; 23678821; 33867898; 34356313; 9342956

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