Mol:FL7AAHGL0020

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 61  0  0  0  0  0  0  0  0999 V2000 
   -0.5370    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5370    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1775    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8920    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8920    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1775    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6064    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3209    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3209    1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6064    1.8609    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    3.0974    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8119    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5264    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5264    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8119    3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0974    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1666    3.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1169    1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1775   -0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9711    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2182    1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9503    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5403   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3383   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7521   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4720   -0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6740   -0.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2601   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3419   -1.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5433   -2.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9563   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6466   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1653   -1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8119    3.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2440   -3.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2616   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9838   -2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4429   -2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4253   -1.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2968   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4262    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6282   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2144    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4945    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2925    1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7064    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6246    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4232   -0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0102   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3199    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8012    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.2105   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.2281   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.9503   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5236   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5412    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.2633    0.5265    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 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 25 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 28 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 26 20  1  0  0  0  0 
 15 34  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 33 39  1  0  0  0  0 
 41 42  1  1  0  0  0 
 42 43  1  1  0  0  0 
 44 43  1  1  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 41  1  0  0  0  0 
 43 47  1  0  0  0  0 
 41 48  1  0  0  0  0 
 42 49  1  0  0  0  0 
 46 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 52 53  2  0  0  0  0 
 53 54  1  0  0  0  0 
 53 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 51 56  1  0  0  0  0 
 44 18  1  0  0  0  0 
S  SKP  8 
ID	FL7AAHGL0020 
KNApSAcK_ID	C00014859 
NAME	Petunidin 3,7-di-(6-malonylglucoside) 
CAS_RN	775562-26-0 
FORMULA	C34H37O23 
EXACTMASS	813.17256249 
AVERAGEMASS	813.64378 
SMILES	C(C5O)(O)C(O)C(OC5COC(=O)CC(O)=O)Oc(c4)cc(c(c41)cc(OC(C3O)OC(C(O)C3O)COC(CC(O)=O)=O)c(c(c2)cc(c(O)c(OC)2)O)[o+1]1)O 
M  END