330877
  CDK     0602212311

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5145    0.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -1.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432   -0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 15  1  0  0  0  0 
  2 15  2  0  0  0  0 
  3 19  1  0  0  0  0 
  4 22  1  0  0  0  0 
  5 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 15  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 17  1  0  0  0  0 
  8 18  1  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 16  1  0  0  0  0 
 12 19  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 20  2  0  0  0  0 
 19 22  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:174658

> <NAME>
Rosmaricine

> <STAR>
2

> <IUPAC_NAME>
8-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <FORMULA>
C20H27NO4

> <MASS>
345.439

> <MONOISOTOPIC_MASS>
345.19401

> <CHARGE>
0

> <SMILES>
O1C2C3C(CCCC3(C)C)(C=4C(C2N)=CC(=C(O)C4O)C(C)C)C1=O

> <INCHI>
InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3

> <INCHIKEY>
NFXKGLBUURRKEA-UHFFFAOYSA-N

$$$$