Marvin  05120615592D          

 24 26  0  0  0  0            999 V2000
   -1.3949    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.6072    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1774    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6804   -0.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6804    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -1.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    0.3697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340   -0.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -1.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1094   -1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.5178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 14  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
 13 21  1  0  0  0  0
 18 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 17  2  0  0  0  0
 17  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  1  0  0  0
 18 19  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  1  24  -1
M  END
> <ID>
CHEBI:35680

> <NAME>
abietate

> <STAR>
3

> <SYNONYM>
abieta-7,13-dien-18-oate

> <IUPAC_NAME>
abieta-7,13-dien-18-oate

> <FORMULA>
C20H29O2

> <MASS>
301.44306

> <MONOISOTOPIC_MASS>
301.21730

> <CHARGE>
-1

> <SMILES>
[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C

> <INCHI>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1

> <INCHIKEY>
RSWGJHLUYNHPMX-ONCXSQPRSA-M

> <GMELIN_REGISTRY_NUMBER>
385720

$$$$