Mol:FL5FACGS0117

From Metabolomics.JP
Revision as of 09:00, 14 March 2009 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL5FACGS0117.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 67 73  0  0  0  0  0  0  0  0999 V2000 
    5.5676    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8531    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8531    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5676    2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2820    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2820    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1386    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4242    1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7097    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7097    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4242    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1386    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9952    1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2807    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2807    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9952    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4242   -0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5663    1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7376    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9952   -0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8739    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5676    3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5009   -1.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1614   -2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8131   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6318   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9714   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3196   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9448   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3947   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2467   -2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6470   -2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9072   -2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3251   -3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9856   -3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6374   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4561   -3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7956   -2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1438   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7691   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2190   -2.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0710   -4.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4712   -3.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7314   -4.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0524    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6397    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8414    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0479    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4605    1.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2589    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4159    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8957    2.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5356    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0884    1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0129    0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3403    3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9284    4.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1642    3.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5761    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4000    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8125    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.6375    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.0500    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.6375    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8125    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.8739    2.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.2161    3.9213    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 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  7  2  0  0  0  0 
  9 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 10  1  0  0  0  0 
 14 18  1  0  0  0  0 
 11 17  2  0  0  0  0 
 12 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
  4 22  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 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 25 33  1  0  0  0  0 
 34 35  1  1  0  0  0 
 35 36  1  1  0  0  0 
 37 36  1  1  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 34  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 34 42  1  0  0  0  0 
 35 43  1  0  0  0  0 
 36 44  1  0  0  0  0 
 37 33  1  0  0  0  0 
 26 19  1  0  0  0  0 
 45 46  1  1  0  0  0 
 46 47  1  1  0  0  0 
 48 47  1  1  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 45  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 45 53  1  0  0  0  0 
 46 54  1  0  0  0  0 
 47 55  1  0  0  0  0 
 48 18  1  0  0  0  0 
 56 57  2  0  0  0  0 
 56 58  1  0  0  0  0 
 58 59  2  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  2  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  2  0  0  0  0 
 63 64  1  0  0  0  0 
 64 65  2  0  0  0  0 
 65 60  1  0  0  0  0 
 63 66  1  0  0  0  0 
 52 56  1  0  0  0  0 
 62 67  1  0  0  0  0 
S  SKP  8 
ID	FL5FACGS0117 
KNApSAcK_ID	C00013889 
NAME	Quercetin 3-sophoroside-7-(6''-(E)-caffeoylglucoside);2-(3,4-Dihydroxyphenyl)-7-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-3-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-4H-1-benzopyran-4-one 
CAS_RN	247576-99-4 
FORMULA	C42H46O25 
EXACTMASS	950.2328170220001 
AVERAGEMASS	950.79964 
SMILES	Oc(c1)c(O)ccc1C(O4)=C(C(=O)c(c(O)5)c(cc(OC(O6)C(C(O)C(O)C(COC(=O)C=Cc(c7)cc(O)c(O)c7)6)O)c5)4)OC(O3)C(C(C(C(CO)3)O)O)OC(C2O)OC(C(C2O)O)CO 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL5FACGS0117&oldid=189105"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox