Mol:FL7AACGL0067

From Metabolomics.JP
Jump to: navigation, search

FL7AACGL0067.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 66 72  0  0  0  0  0  0  0  0999 V2000 
   -2.8315    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8315   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2752   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7189   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7189    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2752    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1626   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6063   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6063    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1626    0.9365    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.0502    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5168    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0838    0.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0838    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5168    1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0502    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3876    0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6506    1.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2752   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1902   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9090   -0.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.3107   -0.9814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8891   -0.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4473   -0.7504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0417   -0.3447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.5356   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6844   -1.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2206   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4385   -0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5168    2.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4339   -1.2645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -4.0627   -1.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -3.5282   -1.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -3.0125   -1.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -3.3873   -1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8549   -1.4130    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.9477   -0.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4132   -2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2220   -2.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2255   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8867   -0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0417   -0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8583    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3940    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9944    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3940    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8259    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8259    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3869    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3869    3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8259    3.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2648    3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2648    2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8259    4.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0154   -3.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.5975   -3.0471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.5698   -2.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8604   -1.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.2220   -2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2783   -2.7842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0154   -3.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1031   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9478    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3191   -4.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3293   -2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2296   -2.8066    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  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 15 30  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 
 40 41  1  0  0  0  0 
 34 19  1  0  0  0  0 
 25 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 48  1  0  0  0  0 
 44 43  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 48  1  0  0  0  0 
 51 54  1  0  0  0  0 
 55 56  1  1  0  0  0 
 56 57  1  1  0  0  0 
 58 57  1  1  0  0  0 
 58 59  1  0  0  0  0 
 59 60  1  0  0  0  0 
 60 55  1  0  0  0  0 
 55 61  1  0  0  0  0 
 57 62  1  0  0  0  0 
 20 21  1  0  0  0  0 
 27 58  1  0  0  0  0 
 50 63  1  0  0  0  0 
 56 64  1  0  0  0  0 
 60 65  1  0  0  0  0 
 65 66  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  65  66 
M  SBL   2  1  71 
M  SMT   2  CH2OH 
M  SVB   2 71   -0.3293   -2.3713 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  42 
M  SMT   1  CH2OH 
M  SVB   1 42   -4.3198   -0.9109 
S  SKP  8 
ID	FL7AACGL0067 
KNApSAcK_ID	C00006843 
NAME	Cyanidin 3-(6''-caffeylsophoroside)-5-glucoside 
CAS_RN	36618-57-2,164864-59-9,81360-21-6 
FORMULA	C42H47O24 
EXACTMASS	935.245727432 
AVERAGEMASS	935.80818 
SMILES	[C@@H]([C@@H]7O)(O)C(O[C@H]([C@@H](O)7)Oc(c6)c(c5cc6O)cc(c([o+1]5)c(c4)ccc(c4O)O)O[C@H]([C@@H]2O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)OC([C@@H](O)[C@H]2O)COC(C=Cc(c1)cc(c(c1)O)O)=O)CO 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AACGL0067&oldid=192403"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox