Mol:FLIHBCNP0001

From Metabolomics.JP
Jump to: navigation, search

FLIHBCNP0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 33  0  0  0  0  0  0  0  0999 V2000 
   -1.4296    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4296    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8733    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3170    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3170    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8733    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2393    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7956    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7956    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2393    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3517    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3517   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9465   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5413   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5413    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9465    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3517    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0893   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7724   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0517   -1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2393   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9859    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5422    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5422    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9859    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5422    1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0517    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3097   -0.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5952   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  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  2  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 
  1  2  1  0  0  0  0 
  9 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
  7 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25  2  1  0  0  0  0 
 23 26  1  0  0  0  0 
 23 27  1  0  0  0  0 
  3 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  32 
M  SMT   1 OCH3 
M  SBV   1 32   -5.6362    5.4981 
S  SKP  8 
ID	FLIHBCNP0001 
KNApSAcK_ID	C00009789 
NAME	Robustin 
CAS_RN	22044-61-7 
FORMULA	C22H18O7 
EXACTMASS	394.10525293 
AVERAGEMASS	394.37412000000006 
SMILES	c(c21)c(C(C5=O)=C(c(c(O5)3)c(c(C=4)c(OC(C4)(C)C)c3)OC)O)ccc1OCO2 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox