ISISHOST03240423222D 1   1.00000     0.00000  8199

 24 26  0     1  0            999 V2000
    3.9855  -12.6016    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9889  -11.7706    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2717  -13.0120    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6992  -13.0154    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7061  -11.3568    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2717  -11.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9820  -10.9430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5510  -12.6016    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4165  -12.6051    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4165  -11.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7130  -10.5326    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5510  -11.7706    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1372  -11.3706    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4303  -10.1257    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1441  -10.5430    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1406   -9.7120    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9786  -13.4258    0.0000 H   0  0  0  0  0  0           0  0  0
    4.6992  -12.1775    0.0000 H   0  0  0  0  0  0           0  0  0
    6.8542  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5721  -10.5315    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4833  -13.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542  -13.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2604  -14.4389    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292  -13.7136    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  1     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
 10 13  2  0     0  0
 11 14  1  0     0  0
 13 15  1  0     0  0
 15 16  1  6     0  0
  8 12  1  0     0  0
  9 10  1  0     0  0
 14 15  1  0     0  0
  1 17  1  6     0  0
  5 18  1  6     0  0
 15 19  1  1     0  0
  1  2  1  0     0  0
 19 20  2  0     0  0
  1  3  1  0     0  0
  3 21  1  1     0  0
  1  4  1  0     0  0
  3 22  1  6     0  0
  2  5  1  0     0  0
 22 23  1  0     0  0
  2  6  1  0     0  0
 22 24  2  0     0  0
M  END
> <ID>
CHEBI:39

> <NAME>
(+)-Pimaric acid

> <STAR>
2

> <SYNONYM>
Dextropimaric acid; (+)-Pimaric acid

> <FORMULA>
C20H30O2

> <MASS>
302.452

> <MONOISOTOPIC_MASS>
302.22458

> <CHARGE>
0

> <SMILES>
C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1)C=C

> <INCHI>
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

> <INCHIKEY>
MHVJRKBZMUDEEV-APQLOABGSA-N

> <CAS_REGISTRY_NUMBER>
127-27-5

> <KEGG_COMPOUND_ACCESSION>
C09159

> <KNAPSACK_ACCESSION>
C00003468

$$$$