Mol:FL7AAIGL0031

From Metabolomics.JP
Jump to: navigation, search

FL7AAIGL0031.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 62  0  0  0  0  0  0  0  0999 V2000 
   -0.9484    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3379    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3379    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9484    1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5588    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5588    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2725    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8830    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8830    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2725    1.5334    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    1.4645    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0481    1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6316    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6316    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0481    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4645    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2377    2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0582    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9484   -0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3204    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0629    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5425    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2674    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8384    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4175   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6299   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3668   -0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8118   -1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5994   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8625   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8848   -0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4169   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7519   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3394   -1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3394   -2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5339   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8408   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2261   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4168   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1099   -0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7247   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1346   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0168   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8384   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3345   -1.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2261   -1.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7618   -2.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2153   -2.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7618   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1916   -3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5871   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5871   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0024   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4176   -2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4176   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0024   -3.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0078   -2.2869    0.0000 O   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 
  2  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 28 27  1  1  0  0  0 
 29 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 29 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 36 37  1  1  0  0  0 
 37 38  1  1  0  0  0 
 39 38  1  1  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 36  1  0  0  0  0 
 19 39  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 36 44  1  0  0  0  0 
 37 45  1  0  0  0  0 
 38 46  1  0  0  0  0 
 35 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  2  0  0  0  0 
 56 51  1  0  0  0  0 
 54 57  1  0  0  0  0 
S  SKP  8 
ID	FL7AAIGL0031 
KNApSAcK_ID	C00011081 
NAME	Malvidin 3-O-(6-O-(Z)-p-coumalonyl-beta-glucopyranoside)-5-O-beta-glucopyranoside 
CAS_RN	- 
FORMULA	C38H41O19 
EXACTMASS	801.22420413 
AVERAGEMASS	801.72074 
SMILES	C(=Cc(c6)ccc(O)c6)C(=O)OCC(O1)C(O)C(C(O)C1Oc(c(c(c5)cc(OC)c(c(OC)5)O)2)cc(c3OC(O4)C(O)C(C(O)C4CO)O)c(cc(c3)O)[o+1]2)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox