CDK     1018121544

 29 33  0  0  0  0  0  0  0  0999 V2000
   -1.7470   -6.1919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1716   -6.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0313   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -5.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3062   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -7.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0244   -5.7816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7401   -7.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1741   -5.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0193   -4.9583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6899   -6.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -7.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -5.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3182   -7.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -7.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -6.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -6.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -4.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -4.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967   -4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -5.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -7.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -4.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  1  3  1  1  0  0  0 
  4  1  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  2  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  1  1  0  0  0  0 
  2  9  1  6  0  0  0 
 10  7  1  0  0  0  0 
  8 11  1  6  0  0  0 
 12  8  1  0  0  0  0 
 13  6  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15 10  1  0  0  0  0 
 16  2  1  0  0  0  0 
 17  3  2  0  0  0  0 
 18  5  2  0  0  0  0 
 19 13  1  0  0  0  0 
 20 16  1  0  0  0  0 
  7 21  1  1  0  0  0 
  9 22  1  1  0  0  0 
 16 23  1  6  0  0  0 
 24 13  1  0  0  0  0 
 25 13  1  0  0  0  0 
 26 22  1  0  0  0  0 
  4 27  1  1  0  0  0 
  6 28  1  1  0  0  0 
 10  5  1  0  0  0  0 
 11  9  1  0  0  0  0 
 12  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 29  1  1  0  0  0 
M  END
> <ID>
CHEBI:70375

> <NAME>
kamebacetal A

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

> <STAR>
2

> <FORMULA>
C21H30O5

> <MASS>
362.45990

> <MONOISOTOPIC_MASS>
362.20932

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([C@@H]1O)([C@H]1C[C@]4([H])C(C)(C)CC[C@H](O)[C@@]34[C@@H](OC)O1)C(=O)C2=C

> <INCHI>
InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1

> <INCHIKEY>
HZXIWBLGRBHNQF-ZVXCJKLWSA-N

> <PUBMED_CITATION>
20949916

$$$$