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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:58:43 UTC

Update Date

2021-09-22 04:58:43 UTC

HMDB ID

HMDB0301671

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Hydroxyphloretin 2'-O-xylosyl-glucoside

Description

3-hydroxyphloretin 2'-o-xylosyl-glucoside is a member of the class of 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. 3-hydroxyphloretin 2'-o-xylosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-xylosyl-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-xylosyl-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D 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

HMDB0301671
     RDKit          3D
3-Hydroxyphloretin 2'-O-xylosyl-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1652   -0.7457    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.4472    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.0987    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -0.0361   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.1884   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.3334   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.4631   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    3.4465    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.5997    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    3.2707    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    4.2702    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.1532    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -2.4928   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.2465   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -3.0478   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2710   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -4.4958   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -5.4941   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -3.7246   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -2.7296   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.9130    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.0004    1.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -0.8647    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.1868    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0551   -0.4149   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.9579    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.6062   -0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0314    2.3415   -1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    3.1684   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    2.8473   -2.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4703    1.7010   -3.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    2.7829   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6002    3.9286   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.4999   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3229    2.0033    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.9697    2.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452   -1.9775    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9807    3.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4381    0.1958    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.1343    2.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9814   -3.3190    2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.6386    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.9916    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    0.1676   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -0.3379   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.5677   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.5588   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    4.6690    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.1469    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    2.0466    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.6542   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -4.8863   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -5.3731   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -3.9184   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.8614    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -2.2737    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.7236   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.7210    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    0.8544   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.0262   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    4.2476   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    3.6886   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    1.1839   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    1.8904   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.6699   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.4773    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    1.1670    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0052    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.2964    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1650    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.9610    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.0833    3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -3.5606    3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 12  5  1  0
 20 13  1  0
 40 22  1  0
 34 27  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  6
 25 57  1  0
 25 58  1  0
 27 59  1  6
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  1
 41 73  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
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    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -3.5724  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -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
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 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>
HMDB0301671

> <DATABASE_NAME>
hmdb

> <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

$$$$

HMDB0301671
     RDKit          3D
3-Hydroxyphloretin 2'-O-xylosyl-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1652   -0.7457    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.4472    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.0987    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -0.0361   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.1884   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.3334   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.4631   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    3.4465    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.5997    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    3.2707    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    4.2702    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.1532    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -2.4928   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.2465   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -3.0478   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2710   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -4.4958   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -5.4941   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -3.7246   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -2.7296   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.9130    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.0004    1.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -0.8647    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.1868    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0551   -0.4149   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.9579    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.6062   -0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0314    2.3415   -1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    3.1684   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    2.8473   -2.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4703    1.7010   -3.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    2.7829   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6002    3.9286   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.4999   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3229    2.0033    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.9697    2.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452   -1.9775    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9807    3.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4381    0.1958    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.1343    2.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9814   -3.3190    2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.6386    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.9916    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    0.1676   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -0.3379   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.5677   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.5588   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    4.6690    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.1469    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    2.0466    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.6542   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -4.8863   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -5.3731   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -3.9184   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.8614    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -2.2737    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.7236   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.7210    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    0.8544   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.0262   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    4.2476   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    3.6886   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    1.1839   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    1.8904   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.6699   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.4773    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    1.1670    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0052    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.2964    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1650    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.9610    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.0833    3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -3.5606    3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 12  5  1  0
 20 13  1  0
 40 22  1  0
 34 27  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  6
 25 57  1  0
 25 58  1  0
 27 59  1  6
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  1
 41 73  1  0
M  END

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

COMPND    HMDB0301671
HETATM    1  O1  UNL     1       3.165  -0.746   1.403  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.886  -1.447   0.611  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.309  -1.099   0.604  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.623  -0.036  -0.443  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.842   1.188  -0.114  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.594   1.333  -0.646  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.851   2.463  -0.349  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.334   3.447   0.469  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.592   4.600   0.781  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.605   3.271   0.993  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.108   4.270   1.830  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.361   2.153   0.710  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.305  -2.493  -0.196  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.057  -3.247  -1.061  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.415  -3.048  -1.254  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.446  -4.271  -1.798  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.102  -4.496  -1.636  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.473  -5.494  -2.346  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.343  -3.725  -0.755  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.914  -2.730  -0.032  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.262  -1.913   0.859  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.098  -2.000   1.165  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.802  -0.865   0.681  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.162  -1.187   0.875  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.055  -0.415  -0.038  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.942   0.958   0.141  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.800   1.606  -0.747  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.031   2.341  -1.648  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.786   3.168  -2.446  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.245   2.847  -2.483  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.470   1.701  -3.239  1.00  0.00           O  
HETATM   32  C22 UNL     1      -5.895   2.783  -1.132  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.600   3.929  -0.823  1.00  0.00           O  
HETATM   34  C23 UNL     1      -4.803   2.500  -0.092  1.00  0.00           C  
HETATM   35  O12 UNL     1      -5.323   2.003   1.085  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.446  -0.970   2.345  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.245  -1.977   2.881  1.00  0.00           O  
HETATM   38  C25 UNL     1      -1.139  -0.981   3.143  1.00  0.00           C  
HETATM   39  O14 UNL     1      -0.438   0.196   2.981  1.00  0.00           O  
HETATM   40  C26 UNL     1      -0.318  -2.134   2.676  1.00  0.00           C  
HETATM   41  O15 UNL     1      -0.981  -3.319   2.983  1.00  0.00           O  
HETATM   42  H1  UNL     1       5.614  -0.639   1.603  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.931  -1.992   0.546  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.724   0.168  -0.357  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.321  -0.338  -1.460  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.162   0.568  -1.310  1.00  0.00           H  
HETATM   47  H6  UNL     1       1.850   2.559  -0.789  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.669   4.669   0.369  1.00  0.00           H  
HETATM   49  H8  UNL     1       6.023   4.147   2.212  1.00  0.00           H  
HETATM   50  H9  UNL     1       6.370   2.047   1.145  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.898  -3.654  -1.890  1.00  0.00           H  
HETATM   52  H11 UNL     1       4.010  -4.886  -2.491  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.044  -5.373  -3.263  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.278  -3.918  -0.642  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.628  -2.861   0.715  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.250  -2.274   0.668  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.826  -0.724  -1.077  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.112  -0.721   0.136  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.353   0.854  -1.365  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.402   3.026  -3.498  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.583   4.248  -2.212  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.744   3.689  -3.032  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.223   1.184  -2.848  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.576   1.890  -1.120  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.512   3.670  -0.536  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.314   3.477   0.124  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.833   1.167   0.959  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.963  -0.005   2.486  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.939  -2.296   2.266  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.434  -1.165   4.196  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.008   0.961   2.743  1.00  0.00           H  
HETATM   72  H31 UNL     1       0.661  -2.083   3.210  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.863  -3.561   3.934  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6   12
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   50
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   51
CONECT   16   17   17   52
CONECT   17   18   19
CONECT   18   53
CONECT   19   20   20   54
CONECT   20   21
CONECT   21   22
CONECT   22   23   40   55
CONECT   23   24
CONECT   24   25   36   56
CONECT   25   26   57   58
CONECT   26   27
CONECT   27   28   34   59
CONECT   28   29
CONECT   29   30   60   61
CONECT   30   31   32   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   66
CONECT   35   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
END

HMDB0301671
     RDKit          3D
3-Hydroxyphloretin 2'-O-xylosyl-glucoside
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1652   -0.7457    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.4472    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.0987    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -0.0361   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.1884   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    1.3334   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.4631   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    3.4465    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.5997    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    3.2707    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    4.2702    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.1532    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -2.4928   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.2465   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -3.0478   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -4.2710   -1.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -4.4958   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -5.4941   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -3.7246   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -2.7296   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.9130    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.0004    1.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -0.8647    0.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -1.1868    0.8748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0551   -0.4149   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.9579    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.6062   -0.7468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0314    2.3415   -1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    3.1684   -2.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447    2.8473   -2.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4703    1.7010   -3.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    2.7829   -1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6002    3.9286   -0.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.4999   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3229    2.0033    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -0.9697    2.3453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2452   -1.9775    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.9807    3.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4381    0.1958    2.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.1343    2.6762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9814   -3.3190    2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145   -0.6386    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -1.9916    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    0.1676   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -0.3379   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.5677   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.5588   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    4.6690    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.1469    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    2.0466    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.6542   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -4.8863   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -5.3731   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -3.9184   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.8614    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -2.2737    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.7236   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.7210    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    0.8544   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    3.0262   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    4.2476   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    3.6886   -3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2228    1.1839   -2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    1.8904   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    3.6699   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3142    3.4773    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    1.1670    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0052    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.2964    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.1650    4.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.9610    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.0833    3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -3.5606    3.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 12  5  1  0
 20 13  1  0
 40 22  1  0
 34 27  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  6
 24 56  1  6
 25 57  1  0
 25 58  1  0
 27 59  1  6
 29 60  1  0
 29 61  1  0
 30 62  1  6
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 36 68  1  6
 37 69  1  0
 38 70  1  1
 39 71  1  0
 40 72  1  1
 41 73  1  0
M  END

View in JSmol View Stereo Labels

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 Molecular Weight

584.5233

Monoisotopic Molecular Weight

584.174120354

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Catechin
Pyranoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Pyranochromene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Phenol
Ketal
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301671)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.35	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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.649	32859911
AllCCS	[M+H-H2O]+	226.432	32859911
AllCCS	[M+Na]+	229.048	32859911
AllCCS	[M+NH4]+	228.741	32859911
AllCCS	[M-H]-	222.66	32859911
AllCCS	[M+Na-2H]-	224.941	32859911
AllCCS	[M+HCOO]-	227.586	32859911
DeepCCS	[M+H]+	225.713	30932474
DeepCCS	[M-H]-	223.526	30932474
DeepCCS	[M-2H]-	258.43	30932474
DeepCCS	[M+Na]+	232.535	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 10V, Positive-QTOF	splash10-00ko-0290270000-d31dab6877796c3482a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 20V, Positive-QTOF	splash10-006x-0790100000-5f820b36b42f7817b5ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 40V, Positive-QTOF	splash10-0fdo-0940010000-4d0f769374ab18d84f29	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 10V, Negative-QTOF	splash10-001r-2580390000-6066055a6c69076f71a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 20V, Negative-QTOF	splash10-0019-1970220000-e67bc4f11fa7ee9d18bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 40V, Negative-QTOF	splash10-000l-4790000000-2a9284c324535cd77e7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 10V, Positive-QTOF	splash10-000l-0960380000-f268d6d780ca5803f8f8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 20V, Positive-QTOF	splash10-0fdx-0931310000-636fefe1e45266097c10	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 40V, Positive-QTOF	splash10-05mw-2920000000-9bca63dcd3ab9a34edec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 10V, Negative-QTOF	splash10-001l-0120690000-991085dab6c4ad191f8c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 20V, Negative-QTOF	splash10-0550-5590460000-0ef34f9a8aac695fe030	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 40V, Negative-QTOF	splash10-000l-1910000000-563317fa0636e16bd4b4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000085

KNApSAcK ID

Not Available

Chemspider ID

58145713

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 3-Hydroxyphloretin 2'-O-xylosyl-glucoside (HMDB0301671)

MOL for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D MOL for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D SDF for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D-SDF for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

PDB for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D PDB for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

SMILES for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

INCHI for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

Structure for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

3D Structure for HMDB0301671 (3-Hydroxyphloretin 2'-O-xylosyl-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra