Mol:FL1DA9NC0012

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

FL1DA9NC0012.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 60 66  0  0  0  0  0  0  0  0999 V2000
    5.3238   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -3.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    3.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -1.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -1.5730    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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 10  1  0  0  0  0
  9 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 29 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 50  1  0  0  0  0
 55 56  1  0  0  0  0
 22 57  1  0  0  0  0
 57 34  1  0  0  0  0
 39 58  1  0  0  0  0
 11 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  59  60
M  SBL   1  1  65
M  SMT   1 OCH3
M  SBV   1 65   -7.4178    5.9839
S  SKP  8
ID	FL1DA9NC0012
KNApSAcK_ID	C00008122
NAME	2'''',2''''',2''''''-Trihydroxy-5''',3'''',5'''''-tribenzylisodiuvaretin
CAS_RN	154879-10-4
FORMULA	C51H46O9
EXACTMASS	802.31418307
AVERAGEMASS	802.90554
SMILES	c(c2Cc(c3)c(O)c(Cc(c4)ccc(O)c4Cc(c(O)6)c(c(c(OC)c(Cc(c7)c(ccc7)O)6)C(CCc(c5)cccc5)=O)O)cc3)c(ccc(O)2)Cc(c1O)cccc1
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL1DA9NC0012&oldid=182367"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox