Mol:FL5FDCGS0003

From Metabolomics.JP
Jump to: navigation, search

FL5FDCGS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -0.1676   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1676   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3887   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9450   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9450   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3887    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5013   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0576   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0576   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5013    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5013   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6137    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1806   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7476    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7476    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1806    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6137    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7237    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3887   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2319    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1806    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6739    0.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.1995   -0.5472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2214   -0.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.4670   -0.3822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0534    0.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9108   -0.0522    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.2319   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9425   -0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8564   -0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6343    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7062    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9236   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7897   -1.8182    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 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20 15  1  0  0  0  0 
 16 21  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 18  1  0  0  0  0 
 27 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
  8 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  CH2OH 
M  SVB   2 34   -2.6923    0.3009 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  36 
M  SMT   1  OCH3 
M  SVB   1 36    2.2564   -1.0246 
S  SKP  8 
ID	FL5FDCGS0003 
KNApSAcK_ID	C00005491 
NAME	Quercetin 3-methyl ether 7-glucoside 
CAS_RN	26931-68-0 
FORMULA	C22H22O12 
EXACTMASS	478.111126168 
AVERAGEMASS	478.40288000000004 
SMILES	[C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c(O)4)OC(=C(C3=O)OC)c(c2)ccc(c2O)O)CO)O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox