Marvin  06040912212D          

 24 26  0  0  1  0            999 V2000
    3.5017  -12.4808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5051  -11.6523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7900  -12.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2098  -12.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202  -11.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7900  -11.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982  -10.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716  -12.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283  -12.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283  -11.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236  -10.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716  -11.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468  -11.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421  -10.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537  -10.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6503   -9.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948  -13.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133  -12.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902  -13.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638  -10.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790  -10.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756  -13.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756  -14.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611  -12.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 14 15  1  0  0  0  0
  1 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
 15 20  1  6  0  0  0
  2  5  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <ID>
CHEBI:6039

> <NAME>
isopimaric acid

> <STAR>
3

> <SYNONYM>
Isopimaric acid; 4-Epi-isopimaric acid; (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <IUPAC_NAME>
(13S)-pimara-7,15-dien-18-oic acid

> <FORMULA>
C20H30O2

> <MASS>
302.45100

> <MONOISOTOPIC_MASS>
302.22458

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)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/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1

> <INCHIKEY>
MXYATHGRPJZBNA-KRFUXDQASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2293612

> <CAS_REGISTRY_NUMBER>
5835-26-7

> <CHEMIDPLUS>
5835-26-7

> <KEGG_COMPOUND_ACCESSION>
C09118

> <KNAPSACK_ACCESSION>
C00003444

$$$$