Mol:FL7AACGL0126

From Metabolomics.JP
Jump to: navigation, search

FL7AACGL0126.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 49 53  0  0  0  0  0  0  0  0999 V2000 
   -0.4206    0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1351    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1351    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8496    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4206    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8496    2.1473    0.0000 O   0  3  0  0  0  5  0  0  0  0  0  0 
   -2.5641    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4206    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2939    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5641    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2785    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2939    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0084    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2786    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9930    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2786   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0084    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2939    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9930    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7228    3.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7075    2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2812   -0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6086   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8942   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1033   -2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8942   -1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6086   -1.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3996   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5199   -1.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3951   -4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8942   -3.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1141   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3276   -3.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6425   -0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9281   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8320    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4195   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3786   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1718   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7594    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0387   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9620   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6289   -0.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2778   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2782    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9923   -0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9930    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9930    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7075    0.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  1  0 
  2  4  2  0 
  3  5  1  0 
  3  6  2  0 
  4  7  1  0 
  5  8  2  0 
  5  9  1  0 
  6 10  1  0 
  7 10  1  0 
  7 11  2  0 
  8 12  1  0 
  9 13  2  0 
 10 14  2  0 
 11 15  1  0 
 11 16  1  0 
 12 17  2  0 
 12 18  1  0 
 13 17  1  0 
 14 19  1  0 
 15 19  2  0 
 17 20  1  0 
 19 21  1  0 
 23 24  1  1 
 25 24  1  1 
 26 25  1  1 
 26 27  1  0 
 27 28  1  0 
 28 23  1  0 
 26 22  1  0 
 25 29  1  0 
 23 30  1  0 
 24 31  1  0 
 28 32  1  0 
 32 33  1  0 
 34 35  1  0 
 36 37  1  1 
 38 37  1  1 
 39 38  1  1 
 39 40  1  0 
 40 41  1  0 
 41 36  1  0 
 39 35  1  0 
 38 42  1  0 
 36 43  1  0 
 44 45  1  0 
 44 46  2  0 
 45 47  1  0 
 47 48  1  0 
 47 49  2  0 
 34 44  1  0 
 22 37  1  0 
  1 41  1  0 
M  CHG  1   6   1 
S  SKP  9 
AUTODRAW	FALSE 
ID	FL7AACGL0126 
KNApSAcK_ID	 
NAME	Cyanidin 3-O- (6-O-malonyl-4-O- (beta-D-glucuronyl) -beta-D-glucopyranoside) 
CAS_RN	778538-89-9 
FORMULA	C30H33O19 
EXACTMASS	697.161603874 
AVERAGEMASS	697.57162 
SMILES	O(C5CO)C(C(O)C(C(O)5)O)OC(C1O)C(O)C(COC(CC(O)=O)=O)OC1Oc(c(c(c4)cc(c(O)c4)O)3)cc(c2[o+1]3)c(cc(c2)O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox