Mol:FL1DACGS0001

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

FL1DACGS0001.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.5914    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0991    1.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8159   -0.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3173    0.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976    0.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1858    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.3128    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6072    0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    3.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    1.2076    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  8 17  2  0  0  0  0
  1 18  1  0  0  0  0
 14 19  1  0  0  0  0
  5 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
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 18  1  0  0  0  0
 13 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  33
M  SMT   1  CH2OH
M  SVB   1 33   -2.9647    1.0399
S  SKP  8
ID	FL1DACGS0001
KNApSAcK_ID	C00007993
NAME	Sieboldin
CAS_RN	18777-73-6
FORMULA	C21H24O11
EXACTMASS	452.13186161
AVERAGEMASS	452.40866
SMILES	c(c(O)1)(O)ccc(CCC(c(c3O)c(cc(c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)O)=O)c1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox