Mol:FL7AAAGL0075

From Metabolomics.JP
Revision as of 12:53, 5 December 2012 by Editor (Talk | contribs)

Jump to: navigation, search

FL7AAAGL0075.png

FL7AAAGL0075.mol 
  ChemDraw12051212523D 
 
115126  0  0  0  0  0  0  0  0999 V2000 
    8.9838    0.2247   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2693    0.6372   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2693    1.4622   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5548    0.2247   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9838    1.8747   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5548    1.8747   -2.5960 O   0  3  0  0  0  6  0  0  0  0  0  0 
    6.8403    0.6372   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1926   -3.3602   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9838    2.6997   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.6982    1.4622   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8403    1.4622   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1258    0.2247   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1926   -4.1851   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4781   -2.9477   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.6982    3.1122   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4127    1.8747   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1258    1.8747   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4114    0.6372   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.1258   -0.6004   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4781   -4.5976   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.6355   -4.4409   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4126    2.6997   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.6982    3.9372   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1271    1.4622   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4113    1.4622   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4781   -5.4227   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.0351   -4.3419   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1272    3.1123   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1925   -5.8352   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7636   -5.8351   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1926   -6.6601   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7636   -6.6602   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4781   -7.0727   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4781   -7.8977   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5535    2.8919   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1410    3.6070   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5535    4.3222   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3159    3.6070   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1410    5.0374   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5535    5.7526   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1410    6.4678   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3784    5.7526   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6165    7.2406   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3310    6.8281   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0455    7.2407   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3310    6.0032   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7600    6.8282   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0455    5.5907   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7599    6.0031   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4743    5.5906   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4744    4.7657   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1889    6.0032   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1889    4.3532   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7600    4.3532   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.9034    5.5907   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.9033    4.7656   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1889    3.5281   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.6179    6.0032   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.6178    4.3531   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -7.3324    5.5907   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -7.3323    4.7657   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.6178    3.5282   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.6152   -2.5132   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3296   -2.1007   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1205   -1.3026   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3296   -0.5094   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.6152   -0.9218   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8242   -1.7199   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7038   -0.7192   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8287   -3.3101   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.3296   -2.9257   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1097   -2.1324   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8962   -2.9293   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5175    1.6245   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7434    1.6919   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1559    0.9775   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9539    1.1866   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7471    0.9775   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3347    1.6919   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5367    1.4829   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5373    0.6032   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9465    1.4784   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3309    0.9775   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1242    2.1974   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1035    1.5689   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3891    1.9814   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5982    2.7795   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3891    3.5726   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1035    3.1603   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8945    2.3622   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0148    3.3629   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8900    0.7720   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3891    1.1564   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6089    1.9497   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8224    1.1528   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -8.2366    5.6307   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -10.7906    4.5342   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -10.0761    4.1218   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -9.4895    4.7019   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -8.6980    4.9174   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -9.4124    5.3299   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -9.9991    4.7498   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -8.6926    4.4884   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -11.1272    4.0363   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -10.9596    3.4916   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6315    6.9975    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2336    7.5800    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6200    6.9108    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1229    7.1231    2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8705    6.9108    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2571    7.5800    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5140    7.3677    2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9945    7.5613    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8199    7.8977    2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0509    7.3673    2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  1  0 
  2  4  2  0 
  3  5  1  0 
  3  6  2  0 
  4  7  1  0 
  5  9  1  0 
  5 10  2  0 
  6 11  1  0 
  7 11  2  0 
  7 12  1  0 
  8 13  1  0 
  8 14  2  0 
  9 15  2  0 
 10 16  1  0 
 11 17  1  0 
 12 18  2  0 
 12 19  1  0 
 13 20  2  0 
 13 21  1  0 
 15 22  1  0 
 15 23  1  0 
 16 22  2  0 
 16 24  1  0 
 17 25  2  0 
 18 25  1  0 
 20 26  1  0 
 20 27  1  0 
 22 28  1  0 
 26 29  2  0 
 26 30  1  0 
 29 31  1  0 
 30 32  2  0 
 31 33  2  0 
 32 33  1  0 
 33 34  1  0 
 35 36  1  0 
 36 37  1  0 
 36 38  2  0 
 37 39  1  0 
 39 40  1  0 
 40 41  1  0 
 40 42  2  0 
 43 44  1  0 
 44 45  2  0 
 44 46  1  0 
 45 47  1  0 
 46 48  2  0 
 47 49  2  0 
 48 49  1  0 
 49 50  1  0 
 50 51  2  0 
 50 52  1  0 
 51 53  1  0 
 51 54  1  0 
 52 55  1  0 
 53 56  1  0 
 53 57  2  0 
 55 56  2  0 
 55 58  1  0 
 56 59  1  0 
 58 60  2  0 
 59 61  2  0 
 59 62  1  0 
 60 61  1  0 
 63 64  1  1 
 65 64  1  1 
 66 65  1  1 
 66 67  1  0 
 67 68  1  0 
 68 63  1  0 
 65 69  1  0 
 63 70  1  0 
 64 71  1  0 
 68 72  1  0 
 72 73  1  0 
  1 66  1  0 
 73  8  1  0 
 75 76  1  1 
 77 76  1  1 
 78 77  1  1 
 78 79  1  0 
 79 80  1  0 
 80 75  1  0 
 78 74  1  0 
 77 81  1  0 
 75 82  1  0 
 76 83  1  0 
 80 84  1  0 
 35 84  1  0 
 25 74  1  0 
 85 86  1  1 
 87 86  1  1 
 88 87  1  1 
 88 89  1  0 
 89 90  1  0 
 90 85  1  0 
 87 91  1  0 
 85 92  1  0 
 86 93  1  0 
 90 94  1  0 
 94 95  1  0 
 97 98  1  1 
 99 98  1  1 
100 99  1  1 
100101  1  0 
101102  1  0 
102 97  1  0 
100 96  1  0 
 99103  1  0 
 97104  1  0 
 98105  1  0 
 60 96  1  0 
107108  1  0 
108109  1  1 
109110  1  1 
111110  1  1 
111112  1  0 
112107  1  0 
107113  1  0 
112114  1  0 
110106  1  0 
111115  1  0 
 41106  1  0 
108 43  1  0 
 54 88  1  0 
M  CHG  1   6   1 
S  SKP  5 
ID	FL7AAAGL0075 
FORMULA	C72H77O41 
EXACTMASS	1597.394026966 
AVERAGEMASS	1598.35718 
SMILES	O=C(OCC(O7)C(O)C(O)C(O)C7Oc(c%12)ccc(c%12)C(O9)=C(C(=O)c(c(O)%10)c9cc(OC(C(O)%11)OCC(O)C%11O)c%10)OC(C8O)OC(C(C8O)O)CO)CCC(OCC(O1)C(C(C(C1Oc(c6)cc(O)c(c62)cc(OC(C5O)OC(C(C(O)5)O)COC(C([H])=C([H])c(c4)ccc(c4)O)=O)c(c(c3)cc(O)c(O)c(O)3)[o+1]2)O)O)O)=O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox