Mol:FL7AACGL0007

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

FL7AACGL0007.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
   -3.0368    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.1317    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -0.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -1.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0404   -2.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1050   -1.6888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0477   -1.1512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4335   -0.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2809   -1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6336   -2.0621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9171   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4315   -1.2362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8347   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -2.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.0445    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
 15 21  1  0  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 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 22  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 20  1  0  0  0  0
 25 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
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 31 29  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  46
M  SMT   2  CH2OH
M  SVB   2 46    2.8784    -1.227
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  44
M  SMT   1  CH2OH
M  SVB   1 44   -0.5191   -2.3083
S  SKP  8
ID	FL7AACGL0007
KNApSAcK_ID	C00006659
NAME	Cyanidin 3-laminaribioside
CAS_RN	214424-04-1
FORMULA	C27H31O16
EXACTMASS	611.161209944
AVERAGEMASS	611.52544
SMILES	Oc(c(O)5)ccc(c5)c([o+1]1)c(O[C@@H](C(O)3)O[C@@H]([C@H](O)C3O[C@H]([C@H](O)4)OC([C@@H](O)[C@@H](O)4)CO)CO)cc(c2O)c1cc(O)c2
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox