Mol:FL3FACDS0005

From Metabolomics.JP
Jump to: navigation, search

FL3FACDS0005.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -3.0339   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0339   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3194   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6050   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6050   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3194   -0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8905   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1761   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1761   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8905   -0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8905   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3194   -2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6970    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4500   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2029    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2029    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4500    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6970    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7868    1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.8595   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1973   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5350   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6344   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2702   -0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.9854   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.5168   -1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.8445   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7689   -0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8080   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8456    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4593    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2023    1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9496    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3361    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5931    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1985    2.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1137    2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9016    2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9552   -0.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4388   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.1879   -0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5992    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5168    0.9835    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  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  3 12  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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9 13  1  0  0  0  0 
 16 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
  2 23  1  0  0  0  0 
  1 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 30 31  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 30  1  0  0  0  0 
 30 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
 34 38  1  0  0  0  0 
 31 19  1  0  0  0  0 
 15 39  1  0  0  0  0 
 40 41  1  0  0  0  0 
 25 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 33 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  45 
M  SMT   1 ^CH2OH 
M  SBV   1  45    0.4534   -0.4960 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  47 
M  SMT   2 CH2OH 
M  SBV   2  47   -0.6495    0.0000 
S  SKP  5 
ID	FL3FACDS0005 
FORMULA	C27H30O16 
EXACTMASS	610.153384912 
AVERAGEMASS	610.5175 
SMILES	OCC(O1)C(O)C(O)C(C(c(c5O)c(O)cc(c25)OC(c(c3)ccc(OC(O4)C(C(C(O)C(CO)4)O)O)c(O)3)=CC2=O)1)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox