CDK     1030232202

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.5552   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6577   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -1.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4957   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -3.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8582   -2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -3.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0298   -3.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -4.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0190   -4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -5.5650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1402   -5.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -6.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  1  0  0  0 
  9  7  1  6  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 15 12  1  0  0  0  0 
 12 16  1  0  0  0  0 
 12 17  1  6  0  0  0 
 13 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  1  0  0  0 
 21 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 26 24  1  0  0  0  0 
 24 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 26 29  1  1  0  0  0 
  5  7  1  0  0  0  0 
 15 18  1  1  0  0  0 
 21 20  1  1  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:218421

> <NAME>
Trinulactone A

> <STAR>
2

> <IUPAC_NAME>
(2S)-3-[(1S,4aR,4bR,7S,8aR,10aS)-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-4-hydroxy-2-methoxy-2H-uran-5-one

> <FORMULA>
C24H36O5

> <MASS>
404.547

> <MONOISOTOPIC_MASS>
404.25627

> <CHARGE>
0

> <SMILES>
O=C1O[C@H](OC)C(=C1O)[C@H]2C(=CC[C@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

> <INCHI>
InChI=1S/C24H36O5/c1-13-7-8-15-23(4)12-10-16(25)22(2,3)14(23)9-11-24(15,5)18(13)17-19(26)20(27)29-21(17)28-6/h7,14-16,18,21,25-26H,8-12H2,1-6H3/t14-,15+,16-,18+,21-,23-,24-/m0/s1

> <INCHIKEY>
ALFSVHZILAQVLH-COKWIYGLSA-N

$$$$