NP-MRD: Showing NP-Card for 3-Hydroxyphloretin 2'-O-xylosyl-glucoside (NP0045247)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:16:36 UTC

Updated at

2022-03-17 19:16:36 UTC

NP-MRD ID

NP0045247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Hydroxyphloretin 2'-O-xylosyl-glucoside

Description

3-Hydroxyphloretin 2'-O-xylosyl-glucoside is found in Malus domestica.

Structure

MOL 3D MOL SDF PDB SMILES InChI

3-Hydroxyphloretin 2'-O-xylosyl-glucoside
  Mrv1652309281722362D          

 50 53  0  0  1  0            999 V2000
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.8999    0.0000 C   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
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.6978   -0.4573    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.7939    1.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.3040    2.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    1.1888    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.4058    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    1.5356    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    1.7364   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162    1.8178   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    2.0233   -2.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    1.6901   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    1.7603   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.4849    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.5935    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -2.0054    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -1.6845    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.7833   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -3.1288   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -3.8980   -2.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.7176   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.9521   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -1.5241    0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.7816   -0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7973   -0.5781   -0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.3112   -0.4625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6210    0.9514   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    1.1414   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    2.3092   -1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9564    3.0871   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    2.7674    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    1.2716    0.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8254    1.0599    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533    0.8773   -1.4280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8337   -0.3635   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994    1.8809   -2.1632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3250    2.9743   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -0.2330    1.0666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1645    0.4693    1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.6605    1.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5668   -1.7566    2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.5006    0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0829   -3.2931   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.3573    3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.8663    2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    1.7420    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    1.5776    3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.4719    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.8415   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088    2.0838   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    1.9017   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    1.3886    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -1.9860    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.0990   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -4.9200   -2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -3.0183   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -2.3956   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.1496   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.8403   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.7889   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.8431   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0197    3.3546   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3669    3.0033    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    0.6936    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4781    1.1241   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    0.8850   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1053   -0.9018   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410    1.3809   -3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202    3.8313   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.2585    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -0.0876    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0267    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -2.3843    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -3.2263    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -3.7040   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 12  2  0
 12 10  1  0
 10 11  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
 22 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 27 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 36 24  1  0
 13 20  1  0
  6  5  1  0
 30 62  1  1
 31 63  1  0
 29 60  1  0
 29 61  1  0
 27 59  1  6
 25 57  1  0
 25 58  1  0
 24 56  1  1
 22 55  1  6
 19 54  1  0
 18 53  1  0
 16 52  1  0
 15 51  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
 12 50  1  0
 11 49  1  0
  9 48  1  0
  7 47  1  0
  6 46  1  0
 40 72  1  1
 41 73  1  0
 38 70  1  1
 39 71  1  0
 36 68  1  6
 37 69  1  0
 34 66  1  6
 35 67  1  0
 32 64  1  6
 33 65  1  0
M  END

3-Hydroxyphloretin 2'-O-xylosyl-glucoside
  Mrv1652309281722362D          

 50 53  0  0  1  0            999 V2000
   -4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.8999    0.0000 C   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
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0012   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
  6 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
ILXISCCVBSLKSX-SUFHHTCNSA-N

> <FORMULA>
C26H32O15

> <MOLECULAR_WEIGHT>
584.5233

> <EXACT_MASS>
584.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.86795151740461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.46659358600000045

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.19937257452173

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.863291598802946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726782095556283

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
134.28340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Hydroxyphloretin 2'-O-xylosyl-glucoside         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-17         0                                  
HETATM    1  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -8.002 -15.400   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -6.668 -17.710   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -6.668 -22.330   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      -8.002 -20.020   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      -5.335 -20.020   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -9.336 -13.090   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   48                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   45                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   42                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28                                                       
CONECT   36   13   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   10   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    2   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside)	ChEBI
3-Hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside)	ChEBI
3-Hydroxyphloretin 2'-(6-O-xylosylglucoside)	ChEBI
3-Hydroxyphloretin 2'-(6-O-b-D-xylosyl-b-D-glucoside)	Generator
3-Hydroxyphloretin 2'-(6-O-β-D-xylosyl-β-D-glucoside)	Generator
3-Hydroxyphloretin 2'-(6-O-b-xylosyl-b-glucoside)	Generator
3-Hydroxyphloretin 2'-(6-O-β-xylosyl-β-glucoside)	Generator

Chemical Formula

C₂₆H₃₂O₁₅

Average Mass

584.5233 Da

Monoisotopic Mass

584.17412 Da

IUPAC Name

1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one

Traditional Name

1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1

InChI Key

ILXISCCVBSLKSX-SUFHHTCNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Malus domestica	LOTUS Database	35616633
Malus pumila	FooDB	PHENOL EXPLORER

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
O-glycosyl compound
Glycosyl compound
Butyrophenone
Disaccharide
Phenylketone
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Benzoyl
Resorcinol
Phenol ether
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.35	ALOGPS
logP	-0.47	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.28 m³·mol⁻¹	ChemAxon
Polarizability	55.87 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000085

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121225502

PDB ID

Not Available

ChEBI ID

88354

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Hydroxyphloretin 2'-O-xylosyl-glucoside (NP0045247)

MOL for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D MOL for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D SDF for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D-SDF for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

PDB for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D PDB for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

SMILES for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

INCHI for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

Structure for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D Structure for NP0045247 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)