Mol:FLIBALNI0005

From Metabolomics.JP
Jump to: navigation, search

FLIBALNI0005.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
   -2.0573    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0573    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5010   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9447    0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9447    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5010    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3884   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1679    0.0651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.1679    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3884    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7240   -0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7240   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3188   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9136   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9136   -0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3188    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3884   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1298   -1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5010   -0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6136    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6134   -0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6134   -0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1368   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1368   -1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6962   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5078    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5078    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1020    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6962    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1020    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7796   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6457   -1.9427    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  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 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 12 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 14 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33    2.1511    -1.149 
S  SKP  8 
ID	FLIBALNI0005 
KNApSAcK_ID	C00009565 
NAME	Sophoraisoflavanone B 
CAS_RN	77369-91-6 
FORMULA	C26H30O6 
EXACTMASS	438.204238692 
AVERAGEMASS	438.51279999999997 
SMILES	C(c23)(C(COc2cc(c(CC=C(C)C)c(O)3)O)c(c(O)1)cc(CC=C(C)C)c(OC)c1)=O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox