Marvin  10101210402D          

 17 18  0  0  1  0            999 V2000
   10.0528   -9.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3387   -8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238   -9.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7676   -8.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817   -9.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663  -10.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6233   -9.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374  -10.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5860  -11.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202  -11.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393   -7.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1952  -10.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672  -12.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908  -11.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055  -10.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843  -10.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  1  0  0  0
  7 17  1  1  0  0  0
M  END
> <ID>
CHEBI:68667

> <NAME>
(E)-2-epi-beta-caryophyllene

> <DEFINITION>
A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:172932

> <SYNONYM>
9-epi-caryophyllene; 9-epi-beta-caryophyllene; 9-epi-(E)-caryophyllene; 2-epi-(E)-beta-caryophyllene; (E)-2-epi-beta-caryophyllene

> <IUPAC_NAME>
(1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1

> <INCHIKEY>
NPNUFJAVOOONJE-QWAJQTJBSA-N

> <REAXYS_REGISTRY_NUMBER>
2501578

> <KEGG_COMPOUND_ACCESSION>
C20478

> <METACYC_ACCESSION>
CPD-14799

> <PUBMED_CITATION>
21694678; 22908266; 23609164; 25230512; 15865200; 23918183

$$$$