Mol:FL5FAEGL0003

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

FL5FAEGL0003.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 45 49  0  0  0  0  0  0  0  0999 V2000
   -1.3151   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    0.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    0.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    0.4555    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
  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
  3 18  1  0  0  0  0
  4  3  1  0  0  0  0
  1 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  8  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 21  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
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 19  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  44
M  SMT   1 OCH3
M  SBV   1 44   -4.3754    8.3273
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  SBV   2 46   -4.6186    7.9639
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  44  45
M  SBL   3  1  48
M  SMT   3 ^CH2OH
M  SBV   3 48   -5.3807    8.7611
S  SKP  8
ID	FL5FAEGL0003
KNApSAcK_ID	C00005597
NAME	Tamarixetin 3,7-diglucoside;Quercetin 4'-methyl ether 3,7-diglucoside;3,7-Bis(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN	165460-84-4
FORMULA	C28H32O17
EXACTMASS	640.163949598
AVERAGEMASS	640.54348
SMILES	c(c1C(=C4OC(O5)C(C(C(O)C5CO)O)O)Oc(c2)c(C4=O)c(cc2OC(O3)C(O)C(O)C(O)C(CO)3)O)cc(OC)c(O)c1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox