Mol:FL5FACGL0072

From Metabolomics.JP
Revision as of 09:00, 7 October 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL5FACGL0072.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 66 72  0  0  0  0  0  0  0  0999 V2000
   -3.1562    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    0.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -1.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881    0.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    2.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    3.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -3.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -1.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -3.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -3.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    4.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    3.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -3.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500    2.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -2.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500   -2.1641    0.0000 C   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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 15 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 16 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
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 20  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 33 31  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 48 51  1  0  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 52  1  1  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 54 60  1  0  0  0  0
 18 53  1  0  0  0  0
 61 62  1  0  0  0  0
 28 61  1  0  0  0  0
 63 64  1  0  0  0  0
 57 63  1  0  0  0  0
 65 66  1  0  0  0  0
 47 65  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  61  62
M  SBL   1  1  68
M  SMT   1 ^ CH2OH
M  SBV   1  68    0.6969    0.2753
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  63  64
M  SBL   2  1  70
M  SMT   2 ^ CH2OH
M  SBV   2  70    0.5167   -0.4853
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  65  66
M  SBL   3  1  72
M  SMT   3  OCH3
M  SBV   3  72   -0.1454    0.4802
S  SKP  5
ID	FL5FACGL0072
FORMULA	C42H46O24
EXACTMASS	934.2379024
AVERAGEMASS	934.8002399999999
SMILES	C(C7O)(C(OCC7O)OC(C2OC(C(=O)4)=C(Oc(c5)c4c(cc5OC(C(O)6)OC(C(O)C6O)CO)O)c(c3)ccc(O)c3O)C(C(O)C(O2)CO)O)OC(C=Cc(c1)cc(c(O)c1)OC)=O
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL5FACGL0072&oldid=188852"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox