Mol:Epothilone A

 
 
Copyright: ARM project http://www.metabolomics.jp/ 
 35 37  0  0  0  0  0  0  0  0999 V2000 
    0.3328    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3328    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7617    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0473    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1907    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4762    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4762   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1907   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9052   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9052   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0473   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7617   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3817   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3817   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3328   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8929   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0596   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3328   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7617   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1907   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6196   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1907    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4762   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0473    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3328    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0961    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6196    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0961    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5251    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5251    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8106   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3097    1.2862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7946    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3097   -0.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6196    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  3  4  1  0 
  4  1  1  0 
  5  6  1  0 
  6  3  1  0 
  7  8  1  0 
  8  9  1  0 
  9 10  1  0 
 11 12  1  0 
 12  7  1  0 
  2 13  1  0 
 13 14  1  0 
 14 15  1  0 
 15 11  1  0 
  7 16  1  0 
  7 17  1  0 
 15 18  2  0 
 12 19  1  1 
  8 20  2  0 
  9 21  1  1 
  5 22  1  0 
 22 10  1  0 
 22 23  1  1 
  4 24  1  1 
  4 25  1  6 
  1 25  1  6 
 13 26  1  6 
 10 27  1  6 
 26 28  1  0 
 29 30  2  0 
 30 31  1  0 
 31 26  2  0 
 29 32  1  0 
 32 33  1  0 
 33 34  2  0 
 34 30  1  0 
 33 35  1  0 
S  SKP  9 
AUTODRAW	FALSE 
ID	Epothilone A 
KNApSAcK_ID	 C00045298 
NAME	Epothilone A 
CAS_RN	152044-53-6 
FORMULA	C26H39NO6S 
EXACTMASS	493.249808675 
AVERAGEMASS	493.6569999999999 
SMILES	C(C(C2)OC(=O)CC(C(C(C(C)C(O)C(C)CCCC(O3)(C23)[H])=O)(C)C)O)(C)=Cc(c1)nc(C)s1 
M  END