Mol:FL7AACGL0102

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

FL7AACGL0102.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 89 97  0  0  0  0  0  0  0  0999 V2000
   -4.1345    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    2.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    2.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    3.1681    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6957    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    4.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    3.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    1.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792    0.2763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8526   -0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2837    0.4829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4897    0.7071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2163    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853    0.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.2186    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583   -0.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -0.7033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1225   -0.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1234    0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7037    1.0507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4992    0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    0.0070    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5720   -1.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7387    0.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0545    0.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2652    1.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4719    0.9304    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7409    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -3.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -3.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -4.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -4.0379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7929   -4.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5727   -4.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -5.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8543   -4.9364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0744   -4.6671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8297   -3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -4.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -5.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -7.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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  3  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
  5 18  1  0  0  0  0
  1 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 19 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  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 38  1  0  0  0  0
 38 33  1  0  0  0  0
 20 36  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 41 43  1  0  0  0  0
 47 48  1  0  0  0  0
 42 49  1  0  0  0  0
 46 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 57  1  0  0  0  0
 60 63  1  0  0  0  0
 61 64  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 68 67  1  1  0  0  0
 69 68  1  1  0  0  0
 69 70  1  0  0  0  0
 70 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 71  1  0  0  0  0
 70 72  1  0  0  0  0
 69 73  1  0  0  0  0
 68 74  1  0  0  0  0
 74 75  1  0  0  0  0
 38 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 82  1  0  0  0  0
 85 88  1  0  0  0  0
 86 89  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  74  75
M  SBL   2  1  81
M  SMT   2  CH2OH
M  SVB   2 81    6.5416    -2.807
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1  CH2OH
M  SVB   1 31   -6.2186    0.9339
S  SKP  8
ID	FL7AACGL0102
KNApSAcK_ID	C00011111
NAME	Cyanidin 3-O-[2-O-(6-O-(trans-3-O-(beta-D-glucopyranosyl)caffeyl)-beta-D-glucopyranosyl)-6-O-(trans-caffeyl)-beta-D-glucopyranoside]-5-O-[beta-D-glucopyranoside]
CAS_RN	710275-50-6
FORMULA	C57H63O32
EXACTMASS	1259.33024492
AVERAGEMASS	1260.09092
SMILES	O(C[C@@H](O3)[C@@H](C(O)C(O)[C@H](O[C@H]([C@@H]4Oc(c6)c(c(c9)ccc(c9O)O)[o+1]c(c7)c6c(O[C@@H]([C@H]8O)OC([C@H](O)[C@@H]8O)CO)cc7O)[C@H]([C@H](C(COC(C=Cc(c5)cc(O)c(O)c5)=O)O4)O)O)3)O)C(=O)C=Cc(c1)cc(O[C@H](O2)C(C([C@H]([C@H]2CO)O)O)O)c(O)c1
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AACGL0102&oldid=192472"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox