CDK    9/10/12,15:50

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0792   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    1.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  1  3  1  1  0  0  0 
  4  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  4  1  0  0  0  0 
  9  6  1  0  0  0  0 
 10  9  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 11  2  0  0  0  0 
 13 10  1  0  0  0  0 
 14 13  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 21  1  0  0  0  0 
  4 17  1  6  0  0  0 
  6 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
 20  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 10  1  0  0  0  0 
 23 20  1  0  0  0  0 
 24 12  1  0  0  0  0 
 25 12  1  0  0  0  0 
 26 15  1  0  0  0  0 
 27 15  1  0  0  0  0 
  2 28  1  6  0  0  0 
  3  2  1  0  0  0  0 
  5  8  2  0  0  0  0 
 14 29  1  1  0  0  0 
M  END
> <ID>
CHEBI:68118

> <NAME>
arthrobotrisin A

> <DEFINITION>
A natural product found in Arthrobotrys oligospora. 

> <STAR>
2

> <SYNONYM>
(1'R,2'S,5'R,6'S)-1-((1'S,2'E,5'R,6'E)-1,5-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-(hydroxymethyl)-7-oxa-bicyclo[4.1.0]hept-3-ene-2,5-diol

> <FORMULA>
C22H34O6

> <MASS>
394.50180

> <MONOISOTOPIC_MASS>
394.23554

> <CHARGE>
0

> <SMILES>
[H][C@@]12O[C@]1([C@@H](O)\C=C(/C)C[C@@H](O)\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O

> <INCHI>
InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-17(24)9-15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1

> <INCHIKEY>
GIACKNPQRFVICY-XMCVGHNMSA-N

> <PUBMED_CITATION>
21568306

$$$$