Mol:FL7AAIGL0019

From Metabolomics.JP
Jump to: navigation, search

FL7AAIGL0019.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 62  0  0  0  0  0  0  0  0999 V2000 
   -3.8271    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8271    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2708    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7145    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7145    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2708    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1582    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6019    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6019    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1582    1.4708    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -1.0458    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4788    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0882    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0882    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4788    2.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0458    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3832    1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9542    2.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2708   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1858   -0.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3171   -0.2372    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0488   -0.7017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.5647   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0836   -0.7017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.3519   -0.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8360   -0.3845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0474    0.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9777    0.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6136    0.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4859   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2648   -1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6552   -2.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9427   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5437   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8967   -3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5919   -4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8967   -5.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5063   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8112   -4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5064   -3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8109   -5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1408   -0.8539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -4.7696   -1.3439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -4.2351   -1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -3.7194   -1.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -4.0941   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5618   -1.0024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -5.6545   -0.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1199   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9289   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.9048   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6925    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1954    3.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2460    3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0882    1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0882    1.4707    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  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 
 22 20  1  0  0  0  0 
 24 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
 39 42  1  0  0  0  0 
 43 44  1  1  0  0  0 
 44 45  1  1  0  0  0 
 46 45  1  1  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 43  1  0  0  0  0 
 43 49  1  0  0  0  0 
 44 50  1  0  0  0  0 
 45 51  1  0  0  0  0 
 46 19  1  0  0  0  0 
 48 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 15 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 13 56  1  0  0  0  0 
 56 57  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  52  53 
M  SBL   3  1  57 
M  SMT   3  CH2OH 
M  SVB   3 57   -4.9986   -0.5003 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  56  57 
M  SBL   2  1  61 
M  SMT   2  OCH3 
M  SVB   2 61    0.2977    1.2645 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  54  55 
M  SBL   1  1  59 
M  SMT   1  OCH3 
M  SVB   1 59   -0.1954    3.0289 
S  SKP  8 
ID	FL7AAIGL0019 
KNApSAcK_ID	C00006910 
NAME	Tibouchinin;Malvidin-3-(6-O-p-coumarylglucoside)-5-glucoside 
CAS_RN	144940-56-7,51939-51-6 
FORMULA	C38H41O19 
EXACTMASS	801.22420413 
AVERAGEMASS	801.72074 
SMILES	O([C@H](O6)[C@@H](O)[C@H]([C@@H](O)C6CO)O)c(c5)c(c2)c(cc5O)[o+1]c(c2O[C@H](O3)C(O)C([C@@H](O)[C@H]3COC(C=Cc(c4)ccc(O)c4)=O)O)c(c1)cc(OC)c(c(OC)1)O 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AAIGL0019&oldid=192885"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox