Mrv0541 01151411222D          

 21 22  0  0  0  0            999 V2000
   -3.4333   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -6.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0082   -6.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972   -6.6468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5826   -6.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -4.9968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1472   -6.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -6.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -7.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118   -7.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -7.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -7.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -4.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -7.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  0  0  0  0
  1  4  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 13 15  1  1  0  0  0
  3  6  1  0  0  0  0
 14 16  1  0  0  0  0
  5  4  1  0  0  0  0
 14 17  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  6  0  0  0
  6  7  1  0  0  0  0
  5 19  1  6  0  0  0
  7  8  1  0  0  0  0
 10 20  1  1  0  0  0
  8  9  1  0  0  0  0
  7 21  1  1  0  0  0
M  END
> <ID>
CHEBI:69353

> <NAME>
mitchellene E

> <DEFINITION>
A sesquiterpenoid isolated from the leaves of Eremophila mitchellii.

> <STAR>
3

> <IUPAC_NAME>
rel-(2R)-2-[(1S,4S,4aS,8aS)-7-(hydroxymethyl)-4-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid

> <FORMULA>
C15H24O3

> <MASS>
252.34930

> <MONOISOTOPIC_MASS>
252.17254

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H24O3/c1-9-3-5-13(10(2)15(17)18)14-7-11(8-16)4-6-12(9)14/h7,9-10,12-14,16H,3-6,8H2,1-2H3,(H,17,18)/t9-,10+,12-,13+,14-/m0/s1

> <INCHIKEY>
JTUOWRWJSXCKMC-DKUYFVBVSA-N

> <REAXYS_REGISTRY_NUMBER>
21902564

> <PUBMED_CITATION>
21877688

$$$$