Mol:FL7AAAGL0061

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

FL7AAAGL0061.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 76 83  0  0  0  0  0  0  0  0999 V2000
   -1.3659    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    3.3908    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.2686    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    3.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    4.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    0.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -3.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -2.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284   -3.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -2.5217    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 19  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 20  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  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 59  1  0  0  0  0
 59 54  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 54 62  1  0  0  0  0
 55 63  1  0  0  0  0
 56 64  1  0  0  0  0
 57 42  1  0  0  0  0
 43 39  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 69  1  0  0  0  0
 72 75  1  0  0  0  0
 71 76  1  0  0  0  0
 61 65  1  0  0  0  0
S  SKP  8
ID	FL7AAAGL0061
KNApSAcK_ID	C00014837
NAME	Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside);Pelargonidin 3-(2-(6-caffeylglucosyl)-6-p-coumarylglucoside)-5-glucoside
CAS_RN	448963-06-2
FORMULA	C51H53O25
EXACTMASS	1065.287592246
AVERAGEMASS	1065.95152
SMILES	C(C8O)(O)C(OC(C8O)COC(C=Cc(c7)ccc(O)c(O)7)=O)OC(C6O)C(OC(C6O)COC(=O)C=Cc(c5)ccc(O)c5)Oc(c3c(c4)ccc(c4)O)cc(c([o+1]3)1)c(OC(O2)C(O)C(C(O)C2CO)O)cc(O)c1
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AAAGL0061&oldid=192196"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox