Marvin  05110621072D          

 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  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
  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  END
> <ID>
CHEBI:28987

> <NAME>
abietic acid

> <DEFINITION>
An abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2363; CHEBI:22143

> <SYNONYM>
sylvic acid; Abietic acid; 7,13-abietadien-18-oic acid; 13-isopropylpodocarpa-7,13-dien-15-oic acid; (1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

> <IUPAC_NAME>
abieta-7,13-dien-18-oic acid

> <FORMULA>
C20H30O2

> <MASS>
302.45100

> <MONOISOTOPIC_MASS>
302.22458

> <CHARGE>
0

> <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)/t16-,17+,19+,20+/m0/s1

> <INCHIKEY>
RSWGJHLUYNHPMX-ONCXSQPRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2221451

> <CAS_REGISTRY_NUMBER>
514-10-3

> <GMELIN_REGISTRY_NUMBER>
114879

> <REAXYS_REGISTRY_NUMBER>
2221451

> <CHEMIDPLUS>
514-10-3

> <KEGG_COMPOUND_ACCESSION>
C06087

> <KNAPSACK_ACCESSION>
C00000871

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104050001

> <WIKIPEDIA_ACCESSION>
Abietic_acid

> <PUBMED_CITATION>
25104764

$$$$