Mol:FL5FFCNS0028

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

FL5FFCNS0028.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.7642   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    1.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.7145    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
  8 18  1  0  0  0  0
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  29  30
M  SBL   2  1  31
M  SMT   2  OCH3
M  SVB   2 31    2.7178     1.127
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  27  28
M  SBL   1  1  29
M  SMT   1  OCH3
M  SVB   1 29   -2.1215    0.4428
S  SKP  8
ID	FL5FFCNS0028
KNApSAcK_ID	C00004940
NAME	Gossypetin 7,4'-dimethyl ether 8-butyrate
CAS_RN	69306-86-1
FORMULA	C21H20O9
EXACTMASS	416.11073223799997
AVERAGEMASS	416.37809999999996
SMILES	COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox