CDK     1018121544

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.5333   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -7.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -6.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -6.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9539   -7.2875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6626   -7.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3794   -7.2935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6696   -6.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3791   -6.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -6.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054   -5.2452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3960   -4.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6750   -5.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -8.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -8.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -5.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -5.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -7.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -3.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -5.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 15  1  0  0  0  0 
  5  9  1  0  0  0  0 
  3 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6 17  1  6  0  0  0 
  7  8  1  0  0  0  0 
  5 18  1  1  0  0  0 
  8 10  1  0  0  0  0 
  7 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
  9 20  1  6  0  0  0 
  3  6  1  0  0  0  0 
 12 21  1  0  0  0  0 
  5  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 23  1  1  0  0  0 
  8 24  1  6  0  0  0 
  1  2  1  0  0  0  0 
 13 25  1  6  0  0  0 
  1  4  1  0  0  0  0 
 18 26  2  0  0  0  0 
 19 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:69491

> <NAME>
Smardaesidin E, (rel)-

> <DEFINITION>
A natural product found in Smardaea species. 

> <STAR>
2

> <SYNONYM>
rel-7alpha,9alpha,12alpha-trihydroxy-6beta,20-epoxyisopimara-8(14),15-dien-20-one

> <FORMULA>
C20H28O5

> <MASS>
348.43330

> <MONOISOTOPIC_MASS>
348.19367

> <CHARGE>
0

> <SMILES>
[H][C@@]12[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)[C@@]1(O)C[C@H](O)[C@](C)(C=C)C=C1[C@@H]3O

> <INCHI>
InChI=1S/C20H28O5/c1-5-18(4)9-11-13(22)14-15-17(2,3)7-6-8-19(15,16(23)25-14)20(11,24)10-12(18)21/h5,9,12-15,21-22,24H,1,6-8,10H2,2-4H3/t12-,13-,14+,15-,18+,19-,20+/m0/s1

> <INCHIKEY>
GMBCLCQVLOXAGM-JFNPQPDZSA-N

> <PUBMED_CITATION>
21999655

$$$$