Marvin  11231115302D          

 17 19  0  0  1  0            999 V2000
   18.2636  -14.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5303  -13.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8477  -13.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1791  -13.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9450  -14.3697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1166  -14.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8606  -13.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5173  -13.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7545  -12.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038  -12.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4439  -14.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0214  -14.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528  -15.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4304  -15.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780  -11.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5044  -12.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8498  -12.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 16  1  1  0  0  0
  4 11  1  6  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 14  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 17  1  6  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17251

> <NAME>
pentalenene

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7975; CHEBI:14747; CHEBI:25885; CHEBI:58076

> <SYNONYM>
Pentalenene; pentalenene; (1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene; (1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene; (+)-pentalenene

> <IUPAC_NAME>
(1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene

> <FORMULA>
C15H24; C15H24

> <MASS>
204.35110

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2

> <INCHI>
InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1

> <INCHIKEY>
YGIVIHRLDOVJLL-GUIRCDHDSA-N

> <CAS_REGISTRY_NUMBER>
73306-73-7

> <REAXYS_REGISTRY_NUMBER>
3603613

> <KEGG_COMPOUND_ACCESSION>
C01841

> <KNAPSACK_ACCESSION>
C00021799

$$$$