Marvin  04101216202D          

 16 16  0  0  1  0            999 V2000
   13.2485   -6.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2485   -7.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9630   -5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9630   -7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775   -7.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195   -7.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   -5.8346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5340   -7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3920   -7.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341   -8.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8196   -8.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2486   -8.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5341   -5.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2497   -5.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
  1 16  1  6  0  0  0
M  END
> <ID>
CHEBI:64361

> <NAME>
beta-sesquiphellandrene

> <DEFINITION>
A sesquiterpene that is cyclohexene in which the hydrogens at position 6 are replaced by a methylidene group and in which the pro-R hydrogen at position 3 is replaced by a (2S)-6-methylhept-5-en-2-yl group.

> <STAR>
3

> <SYNONYM>
Beta-sesquiphellandrene; beta-sesquiphellandrene; (R)-3-methylene-6-[(S)-6-methylhept-5-en-2-yl]-cyclohex-1-ene; (-)-beta-Sesquiphellandrene; (-)-beta-sesquiphellandrene; (-)-(6R,7S)-sesquiphellandrene

> <IUPAC_NAME>
(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C

> <INCHI>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1

> <INCHIKEY>
PHWISBHSBNDZDX-LSDHHAIUSA-N

> <CAS_REGISTRY_NUMBER>
20307-83-9

> <REAXYS_REGISTRY_NUMBER>
2554167

> <CHEMIDPLUS>
20307-83-9

> <KEGG_COMPOUND_ACCESSION>
C16776

> <KNAPSACK_ACCESSION>
C00007630

> <METACYC_ACCESSION>
CPD-8247

> <PUBMED_CITATION>
21880075; 8064299

$$$$