CDK     1018121543

 25 25  0  0  0  0  0  0  0  0999 V2000
   -5.4000    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447    0.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4592    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.7792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1938    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    2.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  6  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 24  1  1  0  0  0 
  1  2  1  0  0  0  0 
 19 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:69213

> <NAME>
methyl tumonoate A

> <DEFINITION>
A natural product found  particularly in Oscillatoria margaritifera and Oscillatoria margaritifera. 

> <STAR>
2

> <SYNONYM>
Methyl 1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolinate

> <FORMULA>
C20H35NO4

> <MASS>
353.49620

> <MONOISOTOPIC_MASS>
353.25661

> <CHARGE>
0

> <SMILES>
CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC

> <INCHI>
InChI=1S/C20H35NO4/c1-5-6-7-8-9-10-12-15(2)18(22)16(3)19(23)21-14-11-13-17(21)20(24)25-4/h12,16-18,22H,5-11,13-14H2,1-4H3/b15-12+/t16-,17+,18-/m1/s1

> <INCHIKEY>
SZDORSKCYIOHRW-HOOHWIHRSA-N

> <PUBMED_CITATION>
21751786

$$$$