Marvin  07041214362D          

 17 19  0  0  1  0            999 V2000
    5.3281   -3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -3.9135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7570   -3.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0425   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -4.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1860   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -2.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4716   -5.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -4.7386    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
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 10 15  1  1  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 10  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <ID>
CHEBI:10221

> <NAME>
alpha-copaene

> <DEFINITION>
A sesquiterpene that is tricyclo[4.4.0.02,7]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer).

> <STAR>
3

> <SYNONYM>
Copaene; Alpha-copaene; alpha-Copaene; 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene; (1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-ene

> <IUPAC_NAME>
(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]dec-3-ene

> <FORMULA>
C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C

> <INCHI>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1

> <INCHIKEY>
VLXDPFLIRFYIME-XIQJJJERSA-N

> <CAS_REGISTRY_NUMBER>
3856-25-5

> <REAXYS_REGISTRY_NUMBER>
8910321

> <CHEMIDPLUS>
3856-25-5

> <KEGG_COMPOUND_ACCESSION>
C09639

> <KNAPSACK_ACCESSION>
C00003118

> <METACYC_ACCESSION>
CPD-8234

> <NIST_CHEMISTRY_WEBBOOK>
3856-25-5

> <WIKIPEDIA_ACCESSION>
Copaene

$$$$