Mol:FL3FGCNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -2.0463    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0463   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449    0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5164    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5164    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449   -1.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7607   -0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7460   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5457   -1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5457   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3824   -0.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2485   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0463    1.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7607    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4035    0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9034    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2957    0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8860    1.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  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 
  7 17  2  0  0  0  0 
  2 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  28  29 
M  SBL   6  1  30 
M  SMT   6  OCH3 
M  SVB   6 30   -1.2957    0.9641 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28   -2.4035    0.7371 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26    2.0463    1.3254 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24     1.689    0.2008 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -2.0102   -0.8929 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.7607   -0.3358 
S  SKP  8 
ID	FL3FGCNS0001 
KNApSAcK_ID	C00001076 
NAME	Nobiletin 
CAS_RN	478-01-3 
FORMULA	C21H22O8 
EXACTMASS	402.13146768 
AVERAGEMASS	402.39458 
SMILES	c(c1)c(OC)c(cc1C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)OC 
M  END