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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:19 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029268

Secondary Accession Numbers

HMDB29268

Metabolite Identification

Common Name

Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside

Description

Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside.

Structure

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


  Mrv0541 02241223302D          

 66 72  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 28  1  1  0  0  0
 44 45  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
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 32  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 65  1  0  0  0  0
 57 66  1  0  0  0  0
M  END

HMDB0029268
     RDKit          3D
Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
   -4.8106    1.5628    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    2.0877    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    3.4980    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    4.1432    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    5.5264    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    6.1591    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    7.4611   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    8.1911   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    9.5117   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    7.6222    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    8.3541    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    6.2771    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.3306    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -0.8909    1.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026   -0.9837    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.2224    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0631   -1.8519   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.8648   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1207   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.4549   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.5515   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -4.7868   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -4.8795   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -6.1267   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -3.7637   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.5428   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.0698   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    1.1677   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.2122   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    3.5311   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.5942   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    4.5042   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8272    4.9897    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    4.4670    1.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951    4.9454    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    6.3220    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    4.9945    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    4.0928    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    5.2392   -1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5071    6.3693   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    5.4090   -1.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0933    5.1666   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    3.8325   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    2.8101   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    3.1211   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.5045   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.4497   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.7880   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -3.3893    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3215   -4.3556   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -5.6474   -0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8964   -6.0860   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -7.3906   -0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7012   -7.9031   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -9.2216    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -8.1936   -1.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777   -9.5148   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -7.9910   -0.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9536   -8.6025   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -6.5516   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464   -6.5753    1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.9088    0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8464   -3.8607    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -2.2053    1.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1285   -2.0405    2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.9570    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496    3.5970    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922    5.5737    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    7.9382   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   10.1615   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    9.3132   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    5.8672    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.0546    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -0.3944    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.3371    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -2.1893    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -3.5428   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -5.6525   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -6.8110   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -3.8382   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.6738   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.9317   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    3.4728   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    3.3546    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    4.5822    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    4.5087    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    6.5979    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    5.9480    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    4.4887   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65111  1  1
 66112  1  0
M  END


  Mrv0541 02241223302D          

 66 72  0  0  0  0            999 V2000
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  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  6  0  0  0
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 57 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029268

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-23-28(50)32(54)35(57)40(62-23)60-18-10-21(48)27-22(11-18)61-37(16-3-5-17(45)6-4-16)38(31(27)53)65-42-39(66-41-36(58)33(55)29(51)24(13-44)63-41)34(56)30(52)25(64-42)14-59-26(49)8-2-15-1-7-19(46)20(47)9-15/h1-11,23-25,28-30,32-36,39-48,50-52,54-58H,12-14H2/b8-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,39-,40-,41+,42-/m1/s1

> <INCHI_KEY>
MXOAIKMAXCNIJH-FOTKSCGOSA-N

> <FORMULA>
C42H46O24

> <MOLECULAR_WEIGHT>
934.8002

> <EXACT_MASS>
934.2379024

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
87.8175518634376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4534136386666665

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.644170129367497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.069307440611656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000005

> <JCHEM_REFRACTIVITY>
215.38180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029268
     RDKit          3D
Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
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   -3.5680    3.4980    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    4.1432    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    5.5264    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    6.1591    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    7.4611   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    8.1911   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3696    7.6222    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    8.3541    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    6.2771    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.3306    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -0.8909    1.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026   -0.9837    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
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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     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -17.022   3.286   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.355   2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.355   0.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.022   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.688   0.976   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.688   2.516   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.354   0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.022  -1.334   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -19.689   0.206   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -19.689   3.286   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -21.023   2.516   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.018  -1.334   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.316  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.316   0.976   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.018   1.746   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.351   0.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.351  -0.564   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.685   1.746   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.018   3.286   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.650   1.746   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.650  -1.334   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.983  -0.564   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -14.410  -9.955   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.950  -9.955   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.720  -8.621   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.950  -7.287   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.410  -7.287   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.640  -8.621   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.100  -8.621   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.330  -7.287   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.790  -7.287   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.020  -8.621   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -16.720 -11.288   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -18.260  -8.621   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   27                                                       
CONECT   19    2   38                                                       
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   26   22                                                  
CONECT   28   26   49                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   63                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   19   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   28   48   44                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
CONECT   55   56   60                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   32   62   64                                                  
CONECT   64   63                                                            
CONECT   65   56                                                            
CONECT   66   57                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0029268
HETATM    1  O1  UNL     1      -4.811   1.563   1.648  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.673   2.088   1.803  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.568   3.498   1.407  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.600   4.143   0.933  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.532   5.526   0.535  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.697   6.159   0.069  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.720   7.461  -0.320  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.524   8.191  -0.249  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.636   9.512  -0.665  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.370   7.622   0.194  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.191   8.354   0.258  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.386   6.277   0.587  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.654   1.331   2.310  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.856  -0.023   2.639  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.154  -0.891   1.463  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.203  -0.984   0.535  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.606  -2.222   0.206  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.063  -1.852  -1.119  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.065  -0.865  -1.067  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.248  -1.121  -1.024  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.892  -2.455  -1.070  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.224  -3.551  -1.482  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.879  -4.787  -1.554  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.211  -4.879  -1.200  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.788  -6.127  -1.294  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.864  -3.764  -0.786  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.216  -2.543  -0.717  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.081  -0.070  -0.938  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.723   1.168  -0.901  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.654   2.212  -0.806  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.282   3.531  -0.763  1.00  0.00           C  
HETATM   32  O9  UNL     1       3.169   4.594  -0.665  1.00  0.00           O  
HETATM   33  C24 UNL     1       4.551   4.504  -0.535  1.00  0.00           C  
HETATM   34  O10 UNL     1       4.827   4.990   0.779  1.00  0.00           O  
HETATM   35  C25 UNL     1       6.067   4.467   1.123  1.00  0.00           C  
HETATM   36  C26 UNL     1       6.295   4.945   2.569  1.00  0.00           C  
HETATM   37  O11 UNL     1       6.277   6.322   2.548  1.00  0.00           O  
HETATM   38  C27 UNL     1       7.147   4.995   0.246  1.00  0.00           C  
HETATM   39  O12 UNL     1       8.237   4.093   0.257  1.00  0.00           O  
HETATM   40  C28 UNL     1       6.799   5.239  -1.178  1.00  0.00           C  
HETATM   41  O13 UNL     1       7.507   6.369  -1.624  1.00  0.00           O  
HETATM   42  C29 UNL     1       5.316   5.409  -1.447  1.00  0.00           C  
HETATM   43  O14 UNL     1       5.093   5.167  -2.798  1.00  0.00           O  
HETATM   44  C30 UNL     1       0.944   3.832  -0.816  1.00  0.00           C  
HETATM   45  C31 UNL     1      -0.005   2.810  -0.911  1.00  0.00           C  
HETATM   46  O15 UNL     1      -1.359   3.121  -0.965  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.395   1.504  -0.951  1.00  0.00           C  
HETATM   48  C33 UNL     1      -0.523   0.450  -1.038  1.00  0.00           C  
HETATM   49  O16 UNL     1      -1.719   0.788  -1.086  1.00  0.00           O  
HETATM   50  C34 UNL     1      -2.445  -3.389   0.297  1.00  0.00           C  
HETATM   51  O17 UNL     1      -2.321  -4.356  -0.623  1.00  0.00           O  
HETATM   52  C35 UNL     1      -2.108  -5.647  -0.119  1.00  0.00           C  
HETATM   53  O18 UNL     1      -0.896  -6.086  -0.559  1.00  0.00           O  
HETATM   54  C36 UNL     1      -0.705  -7.391  -0.157  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.701  -7.903  -0.250  1.00  0.00           C  
HETATM   56  O19 UNL     1       0.677  -9.222   0.228  1.00  0.00           O  
HETATM   57  C38 UNL     1      -1.631  -8.194  -1.091  1.00  0.00           C  
HETATM   58  O20 UNL     1      -1.278  -9.515  -1.128  1.00  0.00           O  
HETATM   59  C39 UNL     1      -2.994  -7.991  -0.467  1.00  0.00           C  
HETATM   60  O21 UNL     1      -3.954  -8.602  -1.234  1.00  0.00           O  
HETATM   61  C40 UNL     1      -3.271  -6.552  -0.160  1.00  0.00           C  
HETATM   62  O22 UNL     1      -3.846  -6.575   1.146  1.00  0.00           O  
HETATM   63  C41 UNL     1      -3.902  -2.909   0.440  1.00  0.00           C  
HETATM   64  O23 UNL     1      -4.846  -3.861   0.369  1.00  0.00           O  
HETATM   65  C42 UNL     1      -3.856  -2.205   1.819  1.00  0.00           C  
HETATM   66  O24 UNL     1      -5.129  -2.040   2.283  1.00  0.00           O  
HETATM   67  H1  UNL     1      -2.603   3.957   1.529  1.00  0.00           H  
HETATM   68  H2  UNL     1      -5.550   3.597   0.836  1.00  0.00           H  
HETATM   69  H3  UNL     1      -6.592   5.574   0.028  1.00  0.00           H  
HETATM   70  H4  UNL     1      -6.634   7.938  -0.680  1.00  0.00           H  
HETATM   71  H5  UNL     1      -3.894  10.161  -0.680  1.00  0.00           H  
HETATM   72  H6  UNL     1      -2.203   9.313  -0.027  1.00  0.00           H  
HETATM   73  H7  UNL     1      -2.462   5.867   0.925  1.00  0.00           H  
HETATM   74  H8  UNL     1      -3.697  -0.055   3.384  1.00  0.00           H  
HETATM   75  H9  UNL     1      -1.930  -0.394   3.158  1.00  0.00           H  
HETATM   76  H10 UNL     1      -4.024  -0.337   0.922  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.693  -2.189   0.905  1.00  0.00           H  
HETATM   78  H12 UNL     1       0.199  -3.543  -1.778  1.00  0.00           H  
HETATM   79  H13 UNL     1       1.349  -5.653  -1.909  1.00  0.00           H  
HETATM   80  H14 UNL     1       3.811  -6.811  -0.567  1.00  0.00           H  
HETATM   81  H15 UNL     1       4.906  -3.838  -0.507  1.00  0.00           H  
HETATM   82  H16 UNL     1       3.792  -1.674  -0.379  1.00  0.00           H  
HETATM   83  H17 UNL     1       3.681   1.932  -0.764  1.00  0.00           H  
HETATM   84  H18 UNL     1       4.967   3.473  -0.585  1.00  0.00           H  
HETATM   85  H19 UNL     1       6.029   3.355   1.114  1.00  0.00           H  
HETATM   86  H20 UNL     1       5.398   4.582   3.122  1.00  0.00           H  
HETATM   87  H21 UNL     1       7.209   4.509   2.983  1.00  0.00           H  
HETATM   88  H22 UNL     1       5.449   6.598   2.062  1.00  0.00           H  
HETATM   89  H23 UNL     1       7.527   5.948   0.704  1.00  0.00           H  
HETATM   90  H24 UNL     1       9.012   4.489  -0.243  1.00  0.00           H  
HETATM   91  H25 UNL     1       7.137   4.398  -1.852  1.00  0.00           H  
HETATM   92  H26 UNL     1       8.202   6.672  -0.996  1.00  0.00           H  
HETATM   93  H27 UNL     1       5.043   6.471  -1.276  1.00  0.00           H  
HETATM   94  H28 UNL     1       4.250   4.670  -2.970  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.584   4.841  -0.789  1.00  0.00           H  
HETATM   96  H30 UNL     1      -1.643   4.108  -0.932  1.00  0.00           H  
HETATM   97  H31 UNL     1      -2.276  -3.849   1.344  1.00  0.00           H  
HETATM   98  H32 UNL     1      -1.939  -5.400   0.993  1.00  0.00           H  
HETATM   99  H33 UNL     1      -1.057  -7.591   0.867  1.00  0.00           H  
HETATM  100  H34 UNL     1       1.109  -7.894  -1.283  1.00  0.00           H  
HETATM  101  H35 UNL     1       1.339  -7.319   0.426  1.00  0.00           H  
HETATM  102  H36 UNL     1       1.318  -9.767  -0.254  1.00  0.00           H  
HETATM  103  H37 UNL     1      -1.562  -7.712  -2.079  1.00  0.00           H  
HETATM  104  H38 UNL     1      -2.115 -10.054  -1.214  1.00  0.00           H  
HETATM  105  H39 UNL     1      -2.922  -8.587   0.505  1.00  0.00           H  
HETATM  106  H40 UNL     1      -4.134  -9.529  -0.885  1.00  0.00           H  
HETATM  107  H41 UNL     1      -4.121  -6.235  -0.789  1.00  0.00           H  
HETATM  108  H42 UNL     1      -3.982  -7.483   1.476  1.00  0.00           H  
HETATM  109  H43 UNL     1      -4.125  -2.127  -0.308  1.00  0.00           H  
HETATM  110  H44 UNL     1      -5.690  -3.628  -0.047  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.199  -2.746   2.512  1.00  0.00           H  
HETATM  112  H46 UNL     1      -5.234  -1.702   3.184  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6    6   12
CONECT    6    7   69
CONECT    7    8    8   70
CONECT    8    9   10
CONECT    9   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   73
CONECT   13   14
CONECT   14   15   74   75
CONECT   15   16   65   76
CONECT   16   17
CONECT   17   18   50   77
CONECT   18   19
CONECT   19   20   20   48
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   78
CONECT   23   24   24   79
CONECT   24   25   26
CONECT   25   80
CONECT   26   27   27   81
CONECT   27   82
CONECT   28   29
CONECT   29   30   30   47
CONECT   30   31   83
CONECT   31   32   44   44
CONECT   32   33
CONECT   33   34   42   84
CONECT   34   35
CONECT   35   36   38   85
CONECT   36   37   86   87
CONECT   37   88
CONECT   38   39   40   89
CONECT   39   90
CONECT   40   41   42   91
CONECT   41   92
CONECT   42   43   93
CONECT   43   94
CONECT   44   45   95
CONECT   45   46   47   47
CONECT   46   96
CONECT   47   48
CONECT   48   49   49
CONECT   50   51   63   97
CONECT   51   52
CONECT   52   53   61   98
CONECT   53   54
CONECT   54   55   57   99
CONECT   55   56  100  101
CONECT   56  102
CONECT   57   58   59  103
CONECT   58  104
CONECT   59   60   61  105
CONECT   60  106
CONECT   61   62  107
CONECT   62  108
CONECT   63   64   65  109
CONECT   64  110
CONECT   65   66  111
CONECT   66  112
END

HMDB0029268
     RDKit          3D
Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
   -4.8106    1.5628    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    2.0877    1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    3.4980    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    4.1432    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    5.5264    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    6.1591    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    7.4611   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    8.1911   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    9.5117   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    7.6222    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    8.3541    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    6.2771    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.3306    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.0229    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -0.8909    1.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2026   -0.9837    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -2.2224    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0631   -1.8519   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.8648   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -1.1207   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.4549   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.5515   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -4.7868   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -4.8795   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -6.1267   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -3.7637   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.5428   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.0698   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    1.1677   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    2.2122   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    3.5311   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    4.5942   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    4.5042   -0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8272    4.9897    0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    4.4670    1.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951    4.9454    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    6.3220    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    4.9945    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    4.0928    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    5.2392   -1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5071    6.3693   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    5.4090   -1.4474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0933    5.1666   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    3.8325   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    2.8101   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    3.1211   -0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    1.5045   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.4497   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.7880   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447   -3.3893    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3215   -4.3556   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -5.6474   -0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8964   -6.0860   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -7.3906   -0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7012   -7.9031   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -9.2216    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -8.1936   -1.0915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777   -9.5148   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -7.9910   -0.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9536   -8.6025   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -6.5516   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464   -6.5753    1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -2.9088    0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8464   -3.8607    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -2.2053    1.8189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1285   -2.0405    2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.9570    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496    3.5970    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5922    5.5737    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344    7.9382   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   10.1615   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    9.3132   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    5.8672    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.0546    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -0.3944    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244   -0.3371    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -2.1893    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -3.5428   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -5.6525   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -6.8110   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -3.8382   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.6738   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.9317   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    3.4728   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    3.3546    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    4.5822    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    4.5087    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    6.5979    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266    5.9480    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    4.4887   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.3983   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    6.6717   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    6.4713   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    4.6699   -2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    4.8413   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    4.1082   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.8487    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -5.4001    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -7.5915    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -7.8939   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -7.3192    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -9.7669   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -7.7122   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149  -10.0542   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -8.5872    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -9.5288   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -6.2355   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -7.4828    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -2.1269   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -3.6284   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -2.7459    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -1.7023    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 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
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
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 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 17 50  1  0
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 51 52  1  0
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 57 59  1  0
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 65 15  1  0
 48 19  1  0
 61 52  1  0
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  3 67  1  0
  4 68  1  0
  6 69  1  0
  7 70  1  0
  9 71  1  0
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 55101  1  0
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 59105  1  1
 60106  1  0
 61107  1  6
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 63109  1  6
 64110  1  0
 65111  1  1
 66112  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₂H₄₆O₂₄

Average Molecular Weight

934.8002

Monoisotopic Molecular Weight

934.2379024

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O24/c43-12-23-28(50)32(54)35(57)40(62-23)60-18-10-21(48)27-22(11-18)61-37(16-3-5-17(45)6-4-16)38(31(27)53)65-42-39(66-41-36(58)33(55)29(51)24(13-44)63-41)34(56)30(52)25(64-42)14-59-26(49)8-2-15-1-7-19(46)20(47)9-15/h1-11,23-25,28-30,32-36,39-48,50-52,54-58H,12-14H2/b8-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,36-,39-,40-,41+,42-/m1/s1

InChI Key

MXOAIKMAXCNIJH-FOTKSCGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Organic oxygen 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: HMDB0029268)
Cytoplasm (HMDB: HMDB0029268)

Source

Endogenous

Endogenous (HMDB: HMDB0029268)

Plant

Plant (HMDB: HMDB0029268)

Exogenous

Food

Food (HMDB: HMDB0029268)

Exogenous (HMDB: HMDB0029268)

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
Water Solubility	1.98 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.38 m³·mol⁻¹	ChemAxon
Polarizability	87.82 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M+H]+	272.131	30932474
DeepCCS	[M-H]-	270.407	30932474
DeepCCS	[M-2H]-	304.439	30932474
DeepCCS	[M+Na]+	278.339	30932474
AllCCS	[M+H]+	274.5	32859911
AllCCS	[M+H-H2O]+	275.0	32859911
AllCCS	[M+NH4]+	274.0	32859911
AllCCS	[M+Na]+	273.9	32859911
AllCCS	[M-H]-	268.7	32859911
AllCCS	[M+Na-2H]-	273.8	32859911
AllCCS	[M+HCOO]-	279.4	32859911

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 - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 10V, Positive-QTOF	splash10-0avs-0320631904-97509112aa9db2c276da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 20V, Positive-QTOF	splash10-052s-0490646600-004e1d151cacfe1717a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 40V, Positive-QTOF	splash10-052r-0391214201-2bab8922b138fbe3558c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 10V, Negative-QTOF	splash10-01t9-0900201404-d42cca51a152b73b672c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 20V, Negative-QTOF	splash10-004i-0910210202-6287735799a04b824f6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 40V, Negative-QTOF	splash10-004i-1941201000-b30b93db7b5a0951d6d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 10V, Positive-QTOF	splash10-00dr-0000000904-8f4ee7f58d800a585ce4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 20V, Positive-QTOF	splash10-00di-0000000901-11a9d7684c4481543710	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 40V, Positive-QTOF	splash10-00di-0000000900-ecdafb052f68867d839f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 10V, Negative-QTOF	splash10-001i-0000000009-8b7051d6dc9e08d19f29	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 20V, Negative-QTOF	splash10-0089-0000000509-53081cdd049ed3ec8b2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside 40V, Negative-QTOF	splash10-00di-0000000901-a3a62db713eccec242c7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

347

FooDB ID

FDB000185

KNApSAcK ID

Not Available

Chemspider ID

30776751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750837

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside (HMDB0029268)

MOL for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

3D MOL for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

3D SDF for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

3D-SDF for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

PDB for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

3D PDB for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

SMILES for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

INCHI for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

Structure for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

3D Structure for HMDB0029268 (Kaempferol 3-O-caffeoyl-sophoroside 7-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra