Mol:FL2FBANC0004

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

FL2FBANC0004.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 51 58  0  0  0  0  0  0  0  0999 V2000
   -0.9250   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -2.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    2.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    3.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  2  1  0  0  0  0
  5  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  6  1  0  0  0  0
  7 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  1  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 28 38  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 41 44  1  0  0  0  0
 23 45  1  1  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 48 51  1  0  0  0  0
S  SKP  8
ID	FL2FBANC0004
KNApSAcK_ID	C00014288
NAME	Calyxin J
CAS_RN	332877-81-3
FORMULA	C42H38O9
EXACTMASS	686.251582814
AVERAGEMASS	686.74572
SMILES	c(c71)(C(=O)CC(c(c8)ccc(c8)O)O7)c(cc(O5)c1C(C(C5c(c6)ccc(O)c6)2)CC(CCc(c4)ccc(c4)O)OC2c(c3)ccc(O)c3)OC
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox