Mol:FL3FACCS0046

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 45 49  0  0  0  0  0  0  0  0999 V2000 
   -0.6182    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0484    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0484    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6182    3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2847    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2847    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7150    1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3815    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3815    2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7150    3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0199    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0199    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6527    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2855    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2855    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6527    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7200    0.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7150    3.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6182    3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8125    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2941    1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7543    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0100    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1882    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7279    1.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4724    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7960    0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3688    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6943    0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7953    1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1956    1.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1920   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6245    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1920   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7960    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8156   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4012   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4012   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8156   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2299   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2299   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8156   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8942   -3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6345   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8019   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  3  1  0  0  0  0 
  8 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 
 10 18  2  0  0  0  0 
  4 19  1  0  0  0  0 
  6 20  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 
  1 24  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 15 35  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 
 38 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 34 45  2  0  0  0  0 
 45 36  1  0  0  0  0 
S  SKP  8 
ID	FL3FACCS0046 
KNApSAcK_ID	C00011122 
NAME	2''-O-Feruloylorientin 
CAS_RN	861691-33-0 
FORMULA	C31H28O14 
EXACTMASS	624.147905604 
AVERAGEMASS	624.5456200000001 
SMILES	C(O1)(CO)C(O)C(O)C(OC(C=Cc(c5)cc(OC)c(c5)O)=O)C(c(c4O)c(c3c(c4)O)OC(=CC3=O)c(c2)cc(c(O)c2)O)1 
M  END