CDK    9/10/12,15:49

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.6858   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -7.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -7.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -7.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -7.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -6.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -6.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -5.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -5.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -7.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -5.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684   -5.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -8.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -8.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -8.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -5.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -7.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -5.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -8.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -7.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -6.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -7.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  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 
 12 15  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10 16  1  1  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
  5 18  1  6  0  0  0 
  8 10  1  0  0  0  0 
  6 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
  3 20  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3 21  1  0  0  0  0 
  5  4  1  0  0  0  0 
  9 22  1  1  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  6  0  0  0 
 18 23  1  0  0  0  0 
 12 24  1  1  0  0  0 
  1  2  1  0  0  0  0 
  7 25  1  1  0  0  0 
  1  4  1  0  0  0  0 
  8 26  1  0  0  0  0 
  9 14  1  0  0  0  0 
 11 27  1  1  0  0  0 
 10 11  1  0  0  0  0 
 16 28  2  0  0  0  0 
M  END
> <ID>
CHEBI:67677

> <NAME>
Longikaurin A

> <DEFINITION>
A natural product found in Isodon adenolomus. 

> <STAR>
2

> <SYNONYM>
ent-Kaur-16-en-15-one, 7,20-epoxy-6,7,14-trihydroxy-,(6beta,7alpha,14R)-

> <FORMULA>
C20H28O5

> <MASS>
348.43330

> <MONOISOTOPIC_MASS>
348.19367

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C

> <INCHI>
InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12+,13-,15-,16+,18-,19+,20-/m1/s1

> <INCHIKEY>
PSVHVXLCVSKJGM-NIPWPZGFSA-N

> <CAS_REGISTRY_NUMBER>
75207-67-9

> <CHEMIDPLUS>
75207-67-9

> <PUBMED_CITATION>
21534539

$$$$