Mol:FL7AAAGL0038

From Metabolomics.JP
Jump to: navigation, search

FL7AAAGL0038.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 65 70  0  0  0  0  0  0  0  0999 V2000 
   -0.8042    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8042    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2479    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3084    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3084    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2479    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8647    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4210    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4210    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8647    1.7220    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    1.9771    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5441    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1110    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1110    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5441    2.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9771    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3603    1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6778    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2479   -0.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8371    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9945    0.3378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.6937   -0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.2722   -0.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8541   -0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.1550    0.3378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.5765    0.1725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.4358    0.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6180    0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5094    0.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4057   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5717   -0.3759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.2005   -0.8659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6660   -0.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0550   -0.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5250   -0.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9926   -0.5244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.1291   -0.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3231   -1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3597   -1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8503   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5963   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3069   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7917   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4974   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0081   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7189   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1405   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8513   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1405   -2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7189   -2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2738   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6025   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1815    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6892   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1715   -0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8014   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4884   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6102   -2.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7895   -1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7271    1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2238    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6773    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3290    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6346    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5569    1.9660    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 
  4  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  5  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 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  8  1  0  0  0  0 
 21 22  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 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 22 20  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 34 19  1  0  0  0  0 
 30 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 45  1  0  0  0  0 
 48 51  1  0  0  0  0 
 42 52  2  0  0  0  0 
 40 53  1  0  0  0  0 
 37 54  1  0  0  0  0 
 54 55  2  0  0  0  0 
 54 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  2  0  0  0  0 
 57 59  1  0  0  0  0 
 53 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  2  0  0  0  0 
 60 64  2  0  0  0  0 
 62 65  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  3  62  63  65 
M  SBL   2  1  67 
M  SMT   2  COOH 
M  SVB   2 67   -3.9656    0.9635 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  57  58  59 
M  SBL   1  1  62 
M  SMT   1  COOH 
M  SVB   1 62   -4.2313   -2.0023 
S  SKP  8 
ID	FL7AAAGL0038 
KNApSAcK_ID	C00006777 
NAME	Monardaein 
CAS_RN	144606-89-3 
FORMULA	C42H41O23 
EXACTMASS	913.203862618 
AVERAGEMASS	913.7611400000001 
SMILES	O=C(OCC(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1Oc(c26)cc(cc2[o+1]c(c(c6)O[C@H](O4)C(C([C@@H](O)[C@H]4COC(=O)C=Cc(c5)ccc(c5)O)O)O)c(c3)ccc(O)c3)O)OC(CC(O)=O)=O)CC(O)=O 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AAAGL0038&oldid=192151"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox