Marvin  10081217022D          

 18 19  0  0  1  0            999 V2000
    9.6268   -4.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9124   -4.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9124   -5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -5.9972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3413   -5.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -4.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277   -4.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   -5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1277   -5.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142   -6.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -3.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -6.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -7.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3413   -8.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -8.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -8.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558   -6.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9  3  2  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  1  0  0  0
  1 12  1  6  0  0  0
  4 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <ID>
CHEBI:9921

> <NAME>
valerenic acid

> <DEFINITION>
A monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant.

> <STAR>
3

> <SYNONYM>
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid; (-)-valerenic acid

> <IUPAC_NAME>
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

> <FORMULA>
C15H22O2

> <MASS>
234.33400

> <MONOISOTOPIC_MASS>
234.16198

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\C=C(/C)C(O)=O

> <INCHI>
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

> <INCHIKEY>
FEBNTWHYQKGEIQ-SUKRRCERSA-N

> <CAS_REGISTRY_NUMBER>
3569-10-6

> <REAXYS_REGISTRY_NUMBER>
3138020

> <CHEMIDPLUS>
3569-10-6

> <KEGG_COMPOUND_ACCESSION>
C09743

> <KNAPSACK_ACCESSION>
C00003197

> <NIST_CHEMISTRY_WEBBOOK>
3569-10-6

> <WIKIPEDIA_ACCESSION>
Valerenic_acid

> <PUBMED_CITATION>
11817170; 17340394; 18095218; 18164718; 18602406; 18704879; 19156843; 19178294; 20042323; 20235267; 20878691; 21154200; 21584239; 21641881; 21894886; 22411722; 22776156; 22923195; 22944521

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