Marvin  12231113032D          

 16 17  0  0  1  0            999 V2000
   17.9362  -36.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1149  -35.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8553  -37.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2566  -34.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1800  -37.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9128  -36.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5018  -35.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2428  -36.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6538  -35.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5780  -34.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9640  -34.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652  -33.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8115  -35.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5781  -33.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8621  -38.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4948  -33.9070    0.0000 H   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
  7  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  6  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  1  0  0  0
  5 15  1  0  0  0  0
  7 16  1  6  0  0  0
M  END
> <ID>
CHEBI:63447

> <NAME>
delta-guaiene

> <DEFINITION>
A carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer).

> <STAR>
3

> <SYNONYM>
delta-guaiene; alpha-bulnesene; (+)-alpha-bulnesene

> <IUPAC_NAME>
(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C

> <INCHI>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1

> <INCHIKEY>
YHAJBLWYOIUHHM-GUTXKFCHSA-N

> <CAS_REGISTRY_NUMBER>
3691-11-0

> <REAXYS_REGISTRY_NUMBER>
2046233

> <CHEMIDPLUS>
3691-11-0

> <METACYC_ACCESSION>
CPD-12888

> <WIKIPEDIA_ACCESSION>
Guaiene

> <PUBMED_CITATION>
16712790; 16970904; 17107759; 20959422

$$$$