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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:22:29 UTC

Update Date

2021-09-23 16:22:29 UTC

HMDB ID

HMDB0302257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chrysoeriol 7-apiosyl-glucoside

Description

Chrysoeriol 7-apiosyl-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Chrysoeriol 7-apiosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Chrysoeriol 7-apiosyl-glucoside can be found in wild celery, which makes chrysoeriol 7-apiosyl-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02271201332D          

 42 46  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  1  0  0  0
 32 42  1  0  0  0  0
 28 27  1  1  0  0  0
M  END

HMDB0302257
     RDKit          3D
Chrysoeriol 7-apiosyl-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.8831    3.1887   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905    2.0224   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    1.1726   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.4256   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    0.5902   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    0.8152    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.9112    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.1490    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.1531    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.2053    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.3471    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.4474    3.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.3773    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.7220    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.6597    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.7296    1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3497   -2.8426    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -3.9234    1.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -4.7583    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -5.8666    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -3.6473    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4475   -4.1298    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.1688    1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6891   -1.9904    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -1.6250    0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5565   -0.2794    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1200   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2321    1.0598   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    2.2579   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    2.3090   -1.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735    2.8073   -2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    3.2008   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    3.2187   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    0.8716   -1.7269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4332    0.4909   -3.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.8237    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.1163    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0243    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -0.5354   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -0.8091   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123    0.0476   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.2347   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8420   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.9347    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    3.7418   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.3131    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.6359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.6438    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5648    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.8540    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -4.5579    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -4.2167    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2143    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -6.1742   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -4.1227    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -4.0251    2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -1.6273    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -1.2865    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1755   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -0.7086   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.0950   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    2.1695    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    3.5241   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    2.8604   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    4.2116   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    3.2297   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.7251   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.1731   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.6827   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.2186   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6885   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    0.3528   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 25 16  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  1
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  6
 27 60  1  6
 29 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  1
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END


  Mrv0541 02271201332D          

 42 46  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 18 17  1  1  0  0  0
 32 42  1  0  0  0  0
 28 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302257

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
GYQQQCVFOLKXGH-LDSFXQROSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27080648341838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.995549285333333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.280933127406387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.432560184203439

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
138.1917

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302257
     RDKit          3D
Chrysoeriol 7-apiosyl-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.8831    3.1887   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905    2.0224   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    1.1726   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.4256   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    0.5902   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    0.8152    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.9112    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.1490    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.1531    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.2053    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.3471    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.4474    3.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.3773    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.7220    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.6597    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.7296    1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3497   -2.8426    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -3.9234    1.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -4.7583    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -5.8666    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -3.6473    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4475   -4.1298    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.1688    1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6891   -1.9904    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -1.6250    0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5565   -0.2794    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1200   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2321    1.0598   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    2.2579   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    2.3090   -1.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735    2.8073   -2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    3.2008   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    3.2187   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    0.8716   -1.7269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4332    0.4909   -3.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.8237    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.1163    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0243    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -0.5354   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -0.8091   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123    0.0476   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.2347   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8420   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.9347    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    3.7418   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.3131    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.6359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.6438    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5648    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.8540    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -4.5579    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -4.2167    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2143    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -6.1742   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -4.1227    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -4.0251    2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -1.6273    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -1.2865    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1755   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -0.7086   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.0950   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    2.1695    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    3.5241   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    2.8604   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    4.2116   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    3.2297   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.7251   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.1731   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.6827   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.2186   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6885   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    0.3528   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 25 16  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  1
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  6
 27 60  1  6
 29 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  1
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      11.917   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.917   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.250   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.583   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.249   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.249   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.583  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.916  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.916  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.582  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.582  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.248  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.248  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.582   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.915   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.581  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.247   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.247   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.581   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.581   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.915   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.247   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.247   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.086   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.420   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.086   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.420   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.754   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.915   3.842   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.421   4.162   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.191   2.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.437   3.733   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.222   1.684   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.161   1.684   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.481   0.177   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.581  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.915  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.915  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.915   6.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.583   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.249   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.844   3.107   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   19   26   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   39                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   29   34   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31   42                                                       
CONECT   33   31                                                            
CONECT   34   31   28   35                                                  
CONECT   35   34                                                            
CONECT   36   16   37                                                       
CONECT   37   36   12   38                                                  
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40    4   41                                                       
CONECT   41   40                                                            
CONECT   42   32                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302257
HETATM    1  C1  UNL     1       8.883   3.189  -0.176  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.990   2.022  -0.986  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.898   1.173  -1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.719   1.426  -0.367  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.638   0.590  -0.432  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.380   0.815   0.275  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.180   1.911   1.084  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.994   2.149   1.767  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.822   3.153   2.504  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.992   1.205   1.592  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.786   1.347   2.222  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.593   2.447   3.031  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.203   0.377   2.024  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.024  -0.722   1.222  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.989  -1.660   1.034  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.280  -1.730   1.566  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.350  -2.843   2.347  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.056  -3.923   1.937  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.185  -4.758   1.022  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.964  -5.867   0.624  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.360  -3.647   1.262  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.447  -4.130   1.988  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.602  -2.169   1.051  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.689  -1.990   0.226  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.317  -1.625   0.469  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.557  -0.279   0.208  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.287   0.120  -1.070  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.232   1.060  -0.989  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.879   2.258  -0.607  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.001   2.309  -1.623  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.474   2.807  -2.807  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.127   3.201  -1.146  1.00  0.00           C  
HETATM   33  O12 UNL     1      -6.105   3.219  -2.133  1.00  0.00           O  
HETATM   34  C22 UNL     1      -4.417   0.872  -1.727  1.00  0.00           C  
HETATM   35  O13 UNL     1      -4.433   0.491  -3.074  1.00  0.00           O  
HETATM   36  C23 UNL     1       1.222  -0.824   0.601  1.00  0.00           C  
HETATM   37  C24 UNL     1       2.216   0.116   0.777  1.00  0.00           C  
HETATM   38  O14 UNL     1       3.381  -0.024   0.167  1.00  0.00           O  
HETATM   39  C25 UNL     1       5.759  -0.535  -1.222  1.00  0.00           C  
HETATM   40  C26 UNL     1       6.935  -0.809  -1.924  1.00  0.00           C  
HETATM   41  C27 UNL     1       8.012   0.048  -1.842  1.00  0.00           C  
HETATM   42  O15 UNL     1       9.191  -0.235  -2.551  1.00  0.00           O  
HETATM   43  H1  UNL     1       8.044   3.842  -0.518  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.660   2.935   0.879  1.00  0.00           H  
HETATM   45  H3  UNL     1       9.846   3.742  -0.162  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.680   2.313   0.230  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.979   2.636   1.205  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.255   2.644   3.537  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.124   0.565   2.556  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.445  -0.854   2.226  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.265  -4.558   2.826  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.815  -4.217   0.143  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.347  -5.214   1.618  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.719  -6.174  -0.268  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.412  -4.123   0.263  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.310  -4.025   2.951  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.794  -1.627   1.996  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.305  -1.286   0.541  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.945  -2.175  -0.393  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.918  -0.709  -1.686  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.194   3.095  -0.730  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.302   2.170   0.414  1.00  0.00           H  
HETATM   63  H21 UNL     1      -4.052   3.524  -3.210  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.511   2.860  -0.173  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.733   4.212  -1.024  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.983   3.230  -1.664  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.389   0.725  -1.249  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.323   0.173  -3.347  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.375  -1.683  -0.032  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.912  -1.219  -1.292  1.00  0.00           H  
HETATM   71  H29 UNL     1       7.039  -1.688  -2.544  1.00  0.00           H  
HETATM   72  H30 UNL     1       9.991   0.353  -2.522  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   41
CONECT    4    5   46
CONECT    5    6   39   39
CONECT    6    7    7   38
CONECT    7    8   47
CONECT    8    9    9   10
CONECT   10   11   11   37
CONECT   11   12   13
CONECT   12   48
CONECT   13   14   14   49
CONECT   14   15   36
CONECT   15   16
CONECT   16   17   25   50
CONECT   17   18
CONECT   18   19   21   51
CONECT   19   20   52   53
CONECT   20   54
CONECT   21   22   23   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   59
CONECT   26   27
CONECT   27   28   34   60
CONECT   28   29
CONECT   29   30   61   62
CONECT   30   31   32   34
CONECT   31   63
CONECT   32   33   64   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   68
CONECT   36   37   37   69
CONECT   37   38
CONECT   39   40   70
CONECT   40   41   41   71
CONECT   41   42
CONECT   42   72
END

HMDB0302257
     RDKit          3D
Chrysoeriol 7-apiosyl-glucoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.8831    3.1887   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9905    2.0224   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    1.1726   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.4256   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    0.5902   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797    0.8152    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.9112    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.1490    1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.1531    2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.2053    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    1.3471    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.4474    3.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.3773    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.7220    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.6597    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -1.7296    1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3497   -2.8426    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -3.9234    1.9373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -4.7583    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -5.8666    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -3.6473    1.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4475   -4.1298    1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -2.1688    1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6891   -1.9904    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -1.6250    0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5565   -0.2794    0.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873    0.1200   -1.0698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2321    1.0598   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    2.2579   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014    2.3090   -1.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4735    2.8073   -2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    3.2008   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    3.2187   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    0.8716   -1.7269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4332    0.4909   -3.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.8237    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    0.1163    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0243    0.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -0.5354   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -0.8091   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123    0.0476   -1.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -0.2347   -2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.8420   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6597    2.9347    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    3.7418   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.3131    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.6359    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    2.6438    3.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5648    2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.8540    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -4.5579    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -4.2167    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -5.2143    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -6.1742   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -4.1227    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -4.0251    2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937   -1.6273    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -1.2865    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1755   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -0.7086   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    3.0950   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021    2.1695    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    3.5241   -3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5105    2.8604   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329    4.2116   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    3.2297   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894    0.7251   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233    0.1731   -3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.6827   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -1.2186   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6885   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    0.3528   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
  5 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41  3  1  0
 38  6  1  0
 37 10  1  0
 25 16  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  7 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  1
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  1
 24 58  1  0
 25 59  1  6
 27 60  1  6
 29 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  1
 35 68  1  0
 36 69  1  0
 39 70  1  0
 40 71  1  0
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1

InChI Key

GYQQQCVFOLKXGH-LDSFXQROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.02	ALOGPS
logP	-1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.19 m³·mol⁻¹	ChemAxon
Polarizability	58.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	229.857	32859911
AllCCS	[M+H-H2O]+	228.512	32859911
AllCCS	[M+Na]+	231.41	32859911
AllCCS	[M+NH4]+	231.068	32859911
AllCCS	[M-H]-	225.962	32859911
AllCCS	[M+Na-2H]-	228.096	32859911
AllCCS	[M+HCOO]-	230.579	32859911
DeepCCS	[M+H]+	213.552	30932474
DeepCCS	[M-H]-	211.899	30932474
DeepCCS	[M-2H]-	245.935	30932474
DeepCCS	[M+Na]+	219.709	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 10V, Positive-QTOF	splash10-0udj-0219870000-5192b488b681b10b1768	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 20V, Positive-QTOF	splash10-0udi-0129400000-53895b7109d6af3aabfc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 40V, Positive-QTOF	splash10-0udi-2449100000-3662143bde110d0f2345	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 10V, Negative-QTOF	splash10-01ow-0451690000-02ff3beb885b90fb5e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 20V, Negative-QTOF	splash10-0002-0791530000-3d9a2d4855d6608b44be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 40V, Negative-QTOF	splash10-000t-3790000000-6e3912be67a05f4df37f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 10V, Positive-QTOF	splash10-0udj-0009040000-ccef2a7208b97264121b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 20V, Positive-QTOF	splash10-0xr0-0009910000-d507d817e32c6fd51e8a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 40V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 10V, Negative-QTOF	splash10-0006-0000190000-4ff7340a5767aa78251f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 20V, Negative-QTOF	splash10-01oy-0050790000-9ab869ebbf90fcbdf136	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chrysoeriol 7-apiosyl-glucoside 40V, Negative-QTOF	splash10-0002-0090010000-42b60623757887653b56	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003916

KNApSAcK ID

Not Available

Chemspider ID

58805186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Chrysoeriol 7-apiosyl-glucoside (HMDB0302257)

MOL for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

3D MOL for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

3D SDF for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

3D-SDF for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

PDB for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

3D PDB for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

SMILES for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

INCHI for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

Structure for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

3D Structure for HMDB0302257 (Chrysoeriol 7-apiosyl-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra