Marvin  06040916312D          

 23 25  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  0  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  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  0  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
 20  3  1  0  0  0  0
 13 20  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  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
  6  7  2  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
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <ID>
CHEBI:29571

> <NAME>
dehydroabietic acid

> <DEFINITION>
An abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group.

> <STAR>
3

> <SYNONYM>
Dehydroabietic acid; Dehydroabietate; Abieta-8,11,13-trien-18-oic acid; 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid; 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid; (-)-Dehydroabietic acid

> <IUPAC_NAME>
abieta-8,11,13-trien-18-oic acid

> <FORMULA>
C20H28O2

> <MASS>
300.43510

> <MONOISOTOPIC_MASS>
300.20893

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C

> <INCHI>
InChI=1S/C20H28O2/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/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

> <INCHIKEY>
NFWKVWVWBFBAOV-MISYRCLQSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2059290

> <CAS_REGISTRY_NUMBER>
1740-19-8

> <REAXYS_REGISTRY_NUMBER>
2059290

> <CHEMIDPLUS>
1740-19-8

> <KEGG_COMPOUND_ACCESSION>
C12078

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104050005

> <METACYC_ACCESSION>
CPD-8725

> <NIST_CHEMISTRY_WEBBOOK>
1740-19-8

> <PUBMED_CITATION>
12000325; 17439666; 19753653; 21725812; 21742316; 21915937; 22066445; 22178236; 22607315; 22715727

$$$$