Mol:FL64A9NI0001

From Metabolomics.JP
Jump to: navigation, search

FL64A9NI0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -1.5867   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5867   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0862   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5858   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5858   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0862    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0853   -1.1485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4151   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4151   -0.2817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.0853    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9152    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4296   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9439    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9439    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4296    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9152    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4151    0.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3996   -1.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2030   -1.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0862    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8329    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1063    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5775    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8162    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9439    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4438    1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5507   -1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8362   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 17  1  1  0  0  0 
  7 18  1  1  0  0  0 
  7 19  1  6  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  3 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29   -1.5507   -1.2929 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27   -1.9439    0.3371 
S  SKP  8 
ID	FL64A9NI0001 
KNApSAcK_ID	C00001009 
NAME	Tephrowatsin A 
CAS_RN	97640-79-4 
FORMULA	C22H26O4 
EXACTMASS	354.18310931999997 
AVERAGEMASS	354.43944 
SMILES	C(C)(C)=CCc(c12)c(OC)cc(OC)c([C@](C[C@@]([H])(c(c3)cccc3)O2)([H])O)1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox