Marvin  06220623352D          

 22 24  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.8017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7191   -1.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.0873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5921   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 21 14  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 14 15  1  1  0  0  0
 10 17  1  1  0  0  0
  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:30037

> <NAME>
taxa-4,11-diene

> <DEFINITION>
A diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15205; CHEBI:29686

> <SYNONYM>
taxa-4,11-diene; Taxa-4,11-diene; Taxa-4(5),11(12)-diene

> <IUPAC_NAME>
taxa-4,11-diene

> <FORMULA>
C20H32

> <MASS>
272.46808

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C

> <INCHI>
InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1

> <INCHIKEY>
FRJSECSOXKQMOD-HQRMLTQVSA-N

> <CAS_REGISTRY_NUMBER>
163594-75-0

> <REAXYS_REGISTRY_NUMBER>
10366609

> <KEGG_COMPOUND_ACCESSION>
C11894

> <KNAPSACK_ACCESSION>
C00000900

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104390002

$$$$