Mrv0541 09181415252D          

 24 25  0  0  0  0            999 V2000
    2.0344   -1.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3208   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.8935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6037   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6037   -2.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4584   -2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.1806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3413    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    2.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7690    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    2.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 13  1  1  0  0  0
  9 14  1  1  0  0  0
  8 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  6  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 16 24  1  6  0  0  0
M  END
> <ID>
CHEBI:82987

> <NAME>
monacolin L acid

> <DEFINITION>
A polyketide obtained by hydrolysis of the pyranone ring of monacolin L.

> <STAR>
3

> <IUPAC_NAME>
(3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <FORMULA>
C19H30O4

> <MASS>
322.43910

> <MONOISOTOPIC_MASS>
322.21441

> <CHARGE>
0

> <SMILES>
C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1

> <INCHI>
InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/t12-,13+,15-,16-,17+,18+/m1/s1

> <INCHIKEY>
RPDSFBJYUHLDNI-MHMDBQTNSA-N

> <REAXYS_REGISTRY_NUMBER>
8795513

> <PUBMED_CITATION>
21495633; 2276977; 2921224

$$$$