Mol:FL3FACDS0020

From Metabolomics.JP
Jump to: navigation, search

FL3FACDS0020.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 67 73  0  0  0  0  0  0  0  0999 V2000 
   -1.8283    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8283   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0866   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3449   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3449    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0866    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3969   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1386   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1386    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3969    0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3969   -1.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0866   -1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0450    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8266    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6083    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6083    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8266    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0450    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3096    2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8203   -0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1329   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4453   -0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5103   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1703   -0.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9129   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3868   -0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8012   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5914    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8060   -1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3894    0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0979    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5765    4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9416    3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9416    3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4629    3.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0979    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9427    5.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5765    5.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6079    3.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8060   -2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4252   -2.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1459   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1459   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5705   -3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5705   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9279   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2852   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2852   -3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9279   -3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9279   -2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9279   -5.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2602   -4.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4835   -4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0824   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8536   -4.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6296   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0308   -4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2595   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8950   -4.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7313   -4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6221   -4.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3835    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1613    0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4341    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3868    4.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4064   -4.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3591   -5.4749    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 
 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 
 34 19  1  0  0  0  0 
 33 39  1  0  0  0  0 
 29 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 44  1  0  0  0  0 
 49 50  1  0  0  0  0 
 46 51  1  0  0  0  0 
 47 52  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  1  0  0  0 
 55 56  1  1  0  0  0 
 57 56  1  1  0  0  0 
 57 58  1  0  0  0  0 
 58 53  1  0  0  0  0 
 53 59  1  0  0  0  0 
 58 60  1  0  0  0  0 
 57 61  1  0  0  0  0 
 54 52  1  0  0  0  0 
 62 63  1  0  0  0  0 
 25 62  1  0  0  0  0 
 64 65  1  0  0  0  0 
 36 64  1  0  0  0  0 
 66 67  1  0  0  0  0 
 56 66  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  62  63 
M  SBL   1  1  69 
M  SMT   1 ^CH2OH 
M  SBV   1  69    0.4707   -0.5151 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  64  65 
M  SBL   2  1  71 
M  SMT   2 CH2OH 
M  SBV   2  71   -0.3363   -0.5824 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  66  67 
M  SBL   3  1  73 
M  SMT   3 CH2OH 
M  SBV   3  73   -0.7768   -0.2081 
S  SKP  5 
ID	FL3FACDS0020 
FORMULA	C42H46O25 
EXACTMASS	950.2328170220001 
AVERAGEMASS	950.79964 
SMILES	c(c45)(c(c(O)cc4OC(c(c7)cc(c(c7)OC(O6)C(C(O)C(O)C6CO)O)O)=CC5=O)C(O1)C(OC(=O)C=Cc(c2O)cc(c(OC(O3)C(C(O)C(C3CO)O)O)c2)O)C(C(C(CO)1)O)O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox