NP-MRD: Showing NP-Card for 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (NP0319415)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 20:25:46 UTC

Updated at

2022-09-11 20:25:46 UTC

NP-MRD ID

NP0319415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Description

Quercetin 3-(3R-glucosylrutinoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(3R-glucosylrutinoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Quercetin 3-(3R-glucosylrutinoside) has been detected, but not quantified in, tea. 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is found in Camellia sinensis. This could make quercetin 3-(3R-glucosylrutinoside) a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311032D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 10  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  2  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48  8  1  0  0  0  0
 48 31  1  0  0  0  0
 49  9  1  0  0  0  0
 49 31  1  0  0  0  0
 50 15  1  0  0  0  0
 50 28  1  0  0  0  0
 51 16  1  0  0  0  0
 51 32  1  0  0  0  0
 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 29  1  0  0  0  0
 53 32  1  0  0  0  0
 54 30  1  0  0  0  0
 54 33  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -4.2350    2.7768   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.0502   -0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5353    1.2771   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427    0.0514   -1.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0587    0.1600   -0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.4205   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -0.0463    0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2893   -0.5465    0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.4081    0.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5004   -0.1932    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -0.8734    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -0.3705   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544    1.0660   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    2.0983    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    3.4296   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    3.7349   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765    5.0419   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    2.6778   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    2.9054   -2.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816    1.3628   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -1.2352   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647   -2.5275   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784   -3.3267   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247   -4.7176   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -5.4593   -1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -5.2836   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -4.5042    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -5.1284    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -3.1395    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -2.2940    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -2.7584    1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    1.1872    2.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6786    0.2950    3.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.9461    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7752    1.7770    2.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.4682    0.6418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2942    2.0916   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.8207   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6517   -1.8893   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -0.0333    0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2807    0.1601   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -0.4149    0.1047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1956    0.5872    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2858    0.0080    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0908    1.0377    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3423    1.7248    2.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1321   -0.6247    0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3791   -1.0405    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818   -1.7917   -0.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0171   -2.3251   -1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961   -1.3968   -0.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1481   -2.5031   -0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247    1.2619    0.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3132    1.9421    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    3.8883   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    2.4707   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    2.6131   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    2.8370   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -0.4878   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -1.5171   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -0.0355   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.4190    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.0664   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    1.9272    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    4.2326    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3055   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    3.8027   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464    0.5669   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255   -2.8418   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049   -5.9536   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131   -6.3782   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -4.8189    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.9088    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.3995    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    3.0384    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    2.3827    3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    1.6621    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    2.3148   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.2897   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666   -1.9312    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.6001    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -0.9071    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9532   -0.7533    1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9037    0.5148    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5168    1.7638    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742    1.1195    3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    0.1339   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9393   -0.2228    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4254   -2.6058    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -1.7255   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -0.9114   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -3.3226   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    0.9805    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535    2.9300    1.2664 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 12 13  1  0
 13 20  2  0
 20 18  1  0
 18 19  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53  2  1  0
 36  7  1  0
 51 42  1  0
 30 11  1  0
 14 13  1  0
 29 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  4 59  1  6
  6 60  1  0
  6 61  1  0
  7 62  1  1
  9 63  1  6
 23 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 20 68  1  0
 19 67  1  0
 17 66  1  0
 15 65  1  0
 14 64  1  0
 32 73  1  1
 33 74  1  0
 34 75  1  6
 35 76  1  0
 36 77  1  1
 37 78  1  0
 38 79  1  6
 39 80  1  0
 40 81  1  1
 42 82  1  1
 44 83  1  1
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  1
 50 90  1  0
 51 91  1  6
 52 92  1  0
 53 93  1  1
 54 94  1  0
M  END


  Mrv0541 05061311032D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 10  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 22  2  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 47 27  1  0  0  0  0
 48  8  1  0  0  0  0
 48 31  1  0  0  0  0
 49  9  1  0  0  0  0
 49 31  1  0  0  0  0
 50 15  1  0  0  0  0
 50 28  1  0  0  0  0
 51 16  1  0  0  0  0
 51 32  1  0  0  0  0
 52 17  1  0  0  0  0
 52 33  1  0  0  0  0
 53 29  1  0  0  0  0
 53 32  1  0  0  0  0
 54 30  1  0  0  0  0
 54 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3

> <INCHI_KEY>
XEFNBVWDOQCMSG-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
72.90466709588813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451038732965287

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960796034494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010862

> <JCHEM_POLAR_SURFACE_AREA>
344.67000000000013

> <JCHEM_REFRACTIVITY>
172.55840000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   12                                                       
CONECT    4   10   13                                                       
CONECT    5   11   14                                                       
CONECT    6   11   15                                                       
CONECT    7   16   34                                                       
CONECT    8   17   48                                                       
CONECT    9    1   19   49                                                  
CONECT   10    2    4   28                                                  
CONECT   11    5    6   35                                                  
CONECT   12    3   13   36                                                  
CONECT   13    4   12   37                                                  
CONECT   14    5   18   38                                                  
CONECT   15    6   18   50                                                  
CONECT   16    7   20   51                                                  
CONECT   17    8   21   52                                                  
CONECT   18   14   15   22                                                  
CONECT   19    9   29   39                                                  
CONECT   20   16   23   40                                                  
CONECT   21   17   24   41                                                  
CONECT   22   18   30   42                                                  
CONECT   23   20   25   43                                                  
CONECT   24   21   26   44                                                  
CONECT   25   23   32   45                                                  
CONECT   26   24   33   46                                                  
CONECT   27   29   31   47                                                  
CONECT   28   10   30   50                                                  
CONECT   29   19   27   53                                                  
CONECT   30   22   28   54                                                  
CONECT   31   27   48   49                                                  
CONECT   32   25   51   53                                                  
CONECT   33   26   52   54                                                  
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48    8   31                                                       
CONECT   49    9   31                                                       
CONECT   50   15   28                                                       
CONECT   51   16   32                                                       
CONECT   52   17   33                                                       
CONECT   53   29   32                                                       
CONECT   54   30   33                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Mass

772.6581 Da

Monoisotopic Mass

772.20621 Da

IUPAC Name

3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3

InChI Key

XEFNBVWDOQCMSG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.56	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	72.9 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

External Links

HMDB ID

HMDB0039363

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018920

KNApSAcK ID

C00005448

Chemspider ID

22370469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44715854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (NP0319415)

MOL for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D MOL for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D SDF for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D-SDF for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

PDB for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D PDB for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

SMILES for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

INCHI for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

Structure for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D Structure for NP0319415 (3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)