Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:30 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037427

Secondary Accession Numbers

HMDB37427

Metabolite Identification

Common Name

Kaempferol 3-sophoroside 7-rhamnoside

Description

Kaempferol 3-sophoroside 7-rhamnoside 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. Kaempferol 3-sophoroside 7-rhamnoside has been detected, but not quantified in, several different foods, such as soy beans (Glycine max), flour, amaranths (Amaranthus), barleys (Hordeum vulgare), and teffs (Eragrostis tef). This could make kaempferol 3-sophoroside 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-sophoroside 7-rhamnoside.

Structure

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


  Mrv0541 02241211592D          

 53 58  0  0  0  0            999 V2000
    2.1435   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 53  1  0  0  0  0
 40 41  1  0  0  0  0
 40 49  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0037427
     RDKit          3D
Kaempferol 3-sophoroside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.7000    0.5222    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526   -0.9241    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -1.7426    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -2.0757    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.0225    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.9225   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.9069    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.7202    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -2.7316    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.5589   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -0.3285   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.1834   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.8586   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9966   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.4219   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    2.7971   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.2025    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    4.7030    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    5.2671   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.6261    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    2.0947    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    1.6654   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654    2.3393   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.6429   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.1917    0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4587    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.6402    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -2.8398    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951   -2.8164    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2066   -1.7565    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -3.9461    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -4.5221    2.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -3.4116    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -4.4707    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.5040    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -3.3016   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    1.7851   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.0805   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    3.3713   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    4.6167   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    5.5727   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    6.8336   -3.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    5.2821   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    4.0714   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.5385   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.4502   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.2514   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -2.7163   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -1.8671   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783   -2.8969    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.5689    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -1.4736    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247   -0.7946   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    0.6727    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    1.0933    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.8494    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835   -0.9202    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -2.8850    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.8268    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -2.8705    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    1.3159    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    2.8179    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    5.1196    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    4.9952    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    5.2308   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    3.4815    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    2.3384    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.1443    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.6377   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.0850   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.5181   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -2.9966   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651   -3.7851    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -2.7312    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0574   -2.0339    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -4.7571    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -5.4623    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -2.8594    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -5.2861    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.0868    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -4.1283   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.6205   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    4.7884   -3.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    7.5751   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    6.0595   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.8627   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.0075   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -3.6737   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -2.3965   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -3.3685   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -3.3857    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.5854    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100    0.1650   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 46 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 47  6  1  0
 46 10  1  0
 24 15  1  0
 35 26  1  0
 44 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 39 82  1  0
 40 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END


  Mrv0541 02241211592D          

 53 58  0  0  0  0            999 V2000
    2.1435   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    3.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 53  1  0  0  0  0
 40 41  1  0  0  0  0
 40 49  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037427

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3

> <INCHI_KEY>
VRYWDBDPXMHHGE-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21695577498403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.833263746666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.738007563975813

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011177430015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
170.30859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037427
     RDKit          3D
Kaempferol 3-sophoroside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.7000    0.5222    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526   -0.9241    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -1.7426    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -2.0757    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.0225    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.9225   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.9069    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.7202    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -2.7316    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.5589   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -0.3285   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.1834   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.8586   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9966   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.4219   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    2.7971   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.2025    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    4.7030    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    5.2671   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.6261    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    2.0947    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    1.6654   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654    2.3393   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.6429   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.1917    0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4587    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.6402    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -2.8398    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951   -2.8164    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2066   -1.7565    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -3.9461    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -4.5221    2.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -3.4116    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -4.4707    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.5040    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -3.3016   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    1.7851   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.0805   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    3.3713   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    4.6167   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    5.5727   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    6.8336   -3.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    5.2821   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    4.0714   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.5385   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.4502   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.2514   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -2.7163   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -1.8671   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783   -2.8969    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.5689    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -1.4736    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247   -0.7946   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    0.6727    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    1.0933    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.8494    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835   -0.9202    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -2.8850    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.8268    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -2.8705    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    1.3159    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    2.8179    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    5.1196    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    4.9952    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    5.2308   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    3.4815    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    2.3384    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.1443    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.6377   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.0850   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.5181   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -2.9966   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651   -3.7851    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -2.7312    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0574   -2.0339    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -4.7571    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -5.4623    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -2.8594    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -5.2861    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.0868    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -4.1283   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.6205   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    4.7884   -3.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    7.5751   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    6.0595   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.8627   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.0075   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -3.6737   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -2.3965   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -3.3685   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -3.3857    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.5854    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100    0.1650   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 46 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 47  6  1  0
 46 10  1  0
 24 15  1  0
 35 26  1  0
 44 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 39 82  1  0
 40 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001  -6.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -5.391   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -3.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.333  -3.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.333  -5.391   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -6.158   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.333  -3.851   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -3.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.851   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002  -5.391   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.668  -1.541   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002  -0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   0.769   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.669  -3.851   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.334  -3.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.334  -1.541   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.669  -0.771   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.769   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -0.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -1.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -3.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.851   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -3.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -1.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -0.771   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   0.769   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -3.851   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.335  -3.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.335  -1.541   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -0.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   0.769   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.335   1.539   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.335   3.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   3.848   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   5.388   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -0.771   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002   0.769   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.334   1.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.334   3.081   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669   3.851   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   5.388   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667   3.848   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   1.539   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.333   0.769   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668   1.539   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   3.079   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002   3.851   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002   5.388   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.334   6.161   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.333   3.848   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669   0.769   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   24                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   10   15   17                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   30                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24    8   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
CONECT   28   22   29                                                       
CONECT   29    3   28   30                                                  
CONECT   30   20   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   47                                                  
CONECT   39   38   40   53                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   34   42   44                                                  
CONECT   44   43   45   52                                                  
CONECT   45   32   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   38   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   40   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   44                                                            
CONECT   53   39                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037427
HETATM    1  C1  UNL     1       7.700   0.522   1.445  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.053  -0.924   1.709  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.956  -1.743   1.876  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.304  -2.076   0.691  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.600  -1.023   0.138  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.231  -0.923  -0.023  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.377  -1.907   0.370  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.992  -1.720   0.168  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.187  -2.732   0.578  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.520  -0.559  -0.419  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.184  -0.328  -0.632  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.668  -1.183  -0.298  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.284   0.859  -1.225  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.661   0.997  -1.387  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.492   1.422  -0.318  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.743   2.797  -0.377  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.253   3.202   0.868  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.257   4.703   0.947  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.049   5.267  -0.057  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.641   2.626   0.989  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.864   2.095   2.250  1.00  0.00           O  
HETATM   22  C14 UNL     1      -4.913   1.665  -0.120  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.065   2.339  -1.324  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.755   0.643  -0.263  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.884  -0.192   0.844  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.322  -1.459   0.472  1.00  0.00           C  
HETATM   27  O11 UNL     1      -5.548  -1.640   1.124  1.00  0.00           O  
HETATM   28  C17 UNL     1      -6.145  -2.840   0.776  1.00  0.00           C  
HETATM   29  C18 UNL     1      -7.595  -2.816   1.223  1.00  0.00           C  
HETATM   30  O12 UNL     1      -8.207  -1.756   0.578  1.00  0.00           O  
HETATM   31  C19 UNL     1      -5.370  -3.946   1.462  1.00  0.00           C  
HETATM   32  O13 UNL     1      -6.066  -4.522   2.510  1.00  0.00           O  
HETATM   33  C20 UNL     1      -4.061  -3.412   1.989  1.00  0.00           C  
HETATM   34  O14 UNL     1      -3.171  -4.471   2.225  1.00  0.00           O  
HETATM   35  C21 UNL     1      -3.370  -2.504   0.978  1.00  0.00           C  
HETATM   36  O15 UNL     1      -2.880  -3.302  -0.084  1.00  0.00           O  
HETATM   37  C22 UNL     1       0.626   1.785  -1.593  1.00  0.00           C  
HETATM   38  C23 UNL     1       0.313   3.081  -2.239  1.00  0.00           C  
HETATM   39  C24 UNL     1      -0.895   3.371  -2.802  1.00  0.00           C  
HETATM   40  C25 UNL     1      -1.186   4.617  -3.376  1.00  0.00           C  
HETATM   41  C26 UNL     1      -0.209   5.573  -3.367  1.00  0.00           C  
HETATM   42  O16 UNL     1      -0.429   6.834  -3.920  1.00  0.00           O  
HETATM   43  C27 UNL     1       1.011   5.282  -2.800  1.00  0.00           C  
HETATM   44  C28 UNL     1       1.286   4.071  -2.244  1.00  0.00           C  
HETATM   45  O17 UNL     1       1.923   1.539  -1.373  1.00  0.00           O  
HETATM   46  C29 UNL     1       2.379   0.450  -0.823  1.00  0.00           C  
HETATM   47  C30 UNL     1       3.725   0.251  -0.618  1.00  0.00           C  
HETATM   48  C31 UNL     1       7.252  -2.716  -0.309  1.00  0.00           C  
HETATM   49  O18 UNL     1       7.492  -1.867  -1.405  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.578  -2.897   0.394  1.00  0.00           C  
HETATM   51  O19 UNL     1       8.438  -3.569   1.605  1.00  0.00           O  
HETATM   52  C33 UNL     1       9.054  -1.474   0.723  1.00  0.00           C  
HETATM   53  O20 UNL     1       9.125  -0.795  -0.463  1.00  0.00           O  
HETATM   54  H1  UNL     1       7.165   0.673   0.489  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.640   1.093   1.516  1.00  0.00           H  
HETATM   56  H3  UNL     1       7.068   0.849   2.301  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.584  -0.920   2.700  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.610  -2.885   0.974  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.715  -2.827   0.832  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.243  -2.871   0.565  1.00  0.00           H  
HETATM   61  H8  UNL     1      -1.858   1.316   0.618  1.00  0.00           H  
HETATM   62  H9  UNL     1      -2.644   2.818   1.712  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.239   5.120   0.917  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.699   4.995   1.930  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.542   5.231  -0.922  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.349   3.481   0.861  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.759   2.338   2.576  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.867   1.144   0.085  1.00  0.00           H  
HETATM   69  H16 UNL     1      -5.124   1.638  -2.036  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.983   0.085  -1.204  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.459  -1.518  -0.640  1.00  0.00           H  
HETATM   72  H19 UNL     1      -6.172  -2.997  -0.328  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.065  -3.785   0.912  1.00  0.00           H  
HETATM   74  H21 UNL     1      -7.700  -2.731   2.310  1.00  0.00           H  
HETATM   75  H22 UNL     1      -9.057  -2.034   0.146  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.103  -4.757   0.737  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.740  -5.462   2.603  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.158  -2.859   2.941  1.00  0.00           H  
HETATM   79  H26 UNL     1      -3.708  -5.286   2.392  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.501  -2.087   1.503  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.388  -4.128  -0.189  1.00  0.00           H  
HETATM   82  H29 UNL     1      -1.689   2.621  -2.846  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.175   4.788  -3.813  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.800   7.575  -3.338  1.00  0.00           H  
HETATM   85  H32 UNL     1       1.790   6.060  -2.798  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.237   3.863  -1.808  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.423   1.008  -0.916  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.895  -3.674  -0.686  1.00  0.00           H  
HETATM   89  H36 UNL     1       7.486  -2.397  -2.247  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.328  -3.369  -0.274  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.197  -3.386   2.193  1.00  0.00           H  
HETATM   92  H39 UNL     1      10.066  -1.585   1.130  1.00  0.00           H  
HETATM   93  H40 UNL     1       9.010   0.165  -0.434  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7    7   47
CONECT    7    8   59
CONECT    8    9   10   10
CONECT    9   60
CONECT   10   11   46
CONECT   11   12   12   13
CONECT   13   14   37   37
CONECT   14   15
CONECT   15   16   24   61
CONECT   16   17
CONECT   17   18   20   62
CONECT   18   19   63   64
CONECT   19   65
CONECT   20   21   22   66
CONECT   21   67
CONECT   22   23   24   68
CONECT   23   69
CONECT   24   25   70
CONECT   25   26
CONECT   26   27   35   71
CONECT   27   28
CONECT   28   29   31   72
CONECT   29   30   73   74
CONECT   30   75
CONECT   31   32   33   76
CONECT   32   77
CONECT   33   34   35   78
CONECT   34   79
CONECT   35   36   80
CONECT   36   81
CONECT   37   38   45
CONECT   38   39   39   44
CONECT   39   40   82
CONECT   40   41   41   83
CONECT   41   42   43
CONECT   42   84
CONECT   43   44   44   85
CONECT   44   86
CONECT   45   46
CONECT   46   47   47
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0037427
     RDKit          3D
Kaempferol 3-sophoroside 7-rhamnoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.7000    0.5222    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526   -0.9241    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556   -1.7426    1.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -2.0757    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -1.0225    0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.9225   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.9069    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.7202    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -2.7316    0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.5589   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -0.3285   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6683   -1.1834   -0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.8586   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.9966   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.4219   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    2.7971   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.2025    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    4.7030    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    5.2671   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    2.6261    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    2.0947    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    1.6654   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654    2.3393   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.6429   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -0.1917    0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4587    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -1.6402    1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -2.8398    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951   -2.8164    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2066   -1.7565    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701   -3.9461    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -4.5221    2.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -3.4116    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -4.4707    2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.5040    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -3.3016   -0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    1.7851   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.0805   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952    3.3713   -2.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    4.6167   -3.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    5.5727   -3.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    6.8336   -3.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    5.2821   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    4.0714   -2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    1.5385   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.4502   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.2514   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -2.7163   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918   -1.8671   -1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5783   -2.8969    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.5689    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -1.4736    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247   -0.7946   -0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    0.6727    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    1.0933    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676    0.8494    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835   -0.9202    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -2.8850    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.8268    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -2.8705    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    1.3159    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    2.8179    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    5.1196    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    4.9952    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    5.2308   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    3.4815    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592    2.3384    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.1443    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.6377   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.0850   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.5181   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719   -2.9966   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0651   -3.7851    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997   -2.7312    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0574   -2.0339    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -4.7571    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -5.4623    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -2.8594    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -5.2861    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.0868    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -4.1283   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    2.6205   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    4.7884   -3.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    7.5751   -3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    6.0595   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.8627   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    1.0075   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955   -3.6737   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -2.3965   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -3.3685   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -3.3857    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663   -1.5854    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100    0.1650   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 13 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  1  0
 46 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 47  6  1  0
 46 10  1  0
 24 15  1  0
 35 26  1  0
 44 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 15 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 39 82  1  0
 40 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-sophoroside-7-rhamnoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

93098-79-4

SMILES

CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3

InChI Key

VRYWDBDPXMHHGE-UHFFFAOYSA-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-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037427)
Cytoplasm (HMDB: HMDB0037427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037427)

Source

Exogenous

Food

Food (HMDB: HMDB0037427)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0037427)

Not Available

Nutrient (HMDB: HMDB0037427)

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	138200 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.03 g/L	ALOGPS
logP	-0.64	ALOGPS
logP	-2.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.31 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	265.906	31661259
DarkChem	[M-H]-	248.927	31661259
DeepCCS	[M+H]+	260.038	30932474
DeepCCS	[M-H]-	257.962	30932474
DeepCCS	[M-2H]-	291.201	30932474
DeepCCS	[M+Na]+	265.862	30932474
AllCCS	[M+H]+	252.9	32859911
AllCCS	[M+H-H2O]+	252.6	32859911
AllCCS	[M+NH4]+	253.1	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	249.7	32859911
AllCCS	[M+Na-2H]-	253.4	32859911
AllCCS	[M+HCOO]-	257.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-sophoroside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5659.6	Standard polar	33892256
Kaempferol 3-sophoroside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5995.0	Standard non polar	33892256
Kaempferol 3-sophoroside 7-rhamnoside	CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	6900.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 10V, Positive-QTOF	splash10-003j-0220971400-6c27050e81196e318bbe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 20V, Positive-QTOF	splash10-001a-0260940000-a8edeb4c34d96b06ca3a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 40V, Positive-QTOF	splash10-000j-1580921100-92e21c1c3a7273dd9149	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 10V, Negative-QTOF	splash10-0a6u-3602794800-82177cf9fc36c28ac84e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 20V, Negative-QTOF	splash10-01u0-1920851200-36bc4318d4048350da38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 40V, Negative-QTOF	splash10-003r-4940600000-9c67b5264af55dcd4e58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 10V, Positive-QTOF	splash10-001i-0000900200-10517cc5e699eb556d40	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 20V, Positive-QTOF	splash10-0a60-0000900900-0da80b9212c8797a6bd7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 40V, Positive-QTOF	splash10-001i-0000900000-fa0a1381502338409394	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 10V, Negative-QTOF	splash10-0a4i-0000000900-d13385b73a45e8efc7a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 20V, Negative-QTOF	splash10-0a59-0000500900-3ff9e7da201291d32dfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-sophoroside 7-rhamnoside 40V, Negative-QTOF	splash10-001i-0000900000-abb355a49e49ff0660f2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016476

KNApSAcK ID

C00005230

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-sophoroside 7-rhamnoside (HMDB0037427)

MOL for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

3D MOL for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

3D SDF for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

3D-SDF for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

PDB for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

3D PDB for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

SMILES for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

INCHI for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

Structure for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

3D Structure for HMDB0037427 (Kaempferol 3-sophoroside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra