Mol:FL1CHXGS0001

From Metabolomics.JP
Jump to: navigation, search

FL1CHXGS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 36  0  0  0  0  0  0  0  0999 V2000 
   -1.6377    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6377    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0837    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5297    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5297    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0837    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0240    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5766    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1279    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6780    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2164    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7548    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7548    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2164    1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6780    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0240   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0837   -0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1914    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2930    1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2930    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0240    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9083   -0.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.5642   -1.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0687   -0.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5905   -0.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9380   -0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4441   -0.8194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.3507   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8890   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7847   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1914    0.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5766    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6231   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5908    0.0822    0.0000 O   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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  3 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 12 20  1  0  0  0  0 
  5 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 17  1  0  0  0  0 
  2 31  1  0  0  0  0 
  8 32  1  0  0  0  0 
 27 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  35 
M  SMT   1  CH2OH 
M  SVB   1 35   -2.6231   -0.1698 
S  SKP  8 
ID	FL1CHXGS0001 
KNApSAcK_ID	C00007920 
NAME	3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside 
CAS_RN	- 
FORMULA	C21H22O13 
EXACTMASS	482.10604078999995 
AVERAGEMASS	482.39158 
SMILES	c(c1O)c(C=C(C(=O)c(c2O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(cc(c(O)2)O)O)O)ccc1O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox