Mol:FL7AACGL0043

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 46 50  0  0  0  0  0  0  0  0999 V2000 
   -2.3510    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3510   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7947   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2384   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2384    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7947    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6821   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1258   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1258    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6821    0.8997    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    0.4303    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9973    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5643    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5643    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9973    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4303    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9071    0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1311    1.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7947   -1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2903   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9973    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9534   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5823   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0478   -1.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5320   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9068   -1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3744   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4673   -1.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1609   -1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7415   -2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5509   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2501   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8285   -0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4105   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7114   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1329   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9922   -0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3711   -0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4147   -0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9621   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3066   -1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8778   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4673   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8778   -2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7579   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9617   -0.7938    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 
 15 21  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 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 19  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 35 39  1  0  0  0  0 
 34 40  1  0  0  0  0 
 32 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  2  0  0  0  0 
 27 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  45  46 
M  SBL   1  1  49 
M  SMT   1 ^CH2OH 
M  SBV   1 49   -9.4334    7.3909 
S  SKP  8 
ID	FL7AACGL0043 
KNApSAcK_ID	C00006814 
NAME	Cyanidin 3-(6''-acetylglucoside)-5-glucoside 
CAS_RN	133179-76-7 
FORMULA	C29H33O17 
EXACTMASS	653.1717746300001 
AVERAGEMASS	653.56212 
SMILES	OC(C5O)C(OC(C5O)CO)Oc(c1)c(c3)c([o+1]c(c(OC(C(O)4)OC(COC(C)=O)C(O)C(O)4)3)c(c2)ccc(O)c2O)cc1O 
M  END