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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 04:58:14 UTC

Update Date

2021-09-22 04:58:14 UTC

HMDB ID

HMDB0301670

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phloretin-2'-O-(2''-O-xylosylglucoside)

Description

Phloretin-2'-o-(2''-o-xylosylglucoside) 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. Phloretin-2'-o-(2''-o-xylosylglucoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phloretin-2'-o-(2''-o-xylosylglucoside) can be found in apple, apricot, and pear, which makes phloretin-2'-o-(2''-o-xylosylglucoside) a potential biomarker for the consumption of these food products.

Structure

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

Phloretin 2'-O-xylosyl-glucoside 
  Mrv1652309281723302D          

 40 43  0  0  0  0            999 V2000
   11.9658  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783  -10.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420  -10.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905  -10.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819  -11.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8193   -9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5355   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115   -7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279   -8.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2402   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.7953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0948  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8092  -13.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5236  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5236  -11.7953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -13.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -11.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658  -11.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707  -14.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6506  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9055  -14.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901  -14.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6763  -16.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 36  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0301670
     RDKit          3D
Phloretin-2'-O-(2''-O-xylosylglucoside)
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2874    0.2310   -1.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3065   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.2984   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.3739    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.9505    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.4159    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    1.9414    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    3.0214    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    3.5490   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    3.5424   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    3.0316   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.4438    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.0422    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.5699    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.1289    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -3.6337    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -4.7065    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -3.0135    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.9304   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -1.2672   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.5589   -1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7008   -1.9360   -2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.7308   -2.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0836   -2.8459   -4.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -3.6283   -4.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.1982   -1.9967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2428   -2.9756   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -0.7354   -1.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0010    0.0472   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.4500   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970   -0.0665    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.2016    0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5960    1.3395    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.1666    2.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4624    1.4886    4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.4091    4.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    2.9045    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354    3.0660    3.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.9932    0.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1358    2.7020   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.3902   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.8630   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    2.2550    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.0950    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.5547    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    1.4852    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    3.1333   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    4.3962   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    3.4614   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.9848    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -3.5910    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -4.6795    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.3783    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.4288   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -3.7318   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.3052   -4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -1.8263   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -3.0964   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -2.3148   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -3.8926   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.4706   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.3003   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.4531   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.7066   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.9333    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.6917    3.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    1.0371    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    2.1737    5.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.9109    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    3.9433    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    1.3368    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    2.4545   -0.3307 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  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
 39 32  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  1
 23 55  1  1
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 29 62  1  0
 30 63  1  6
 32 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
M  END

Phloretin 2'-O-xylosyl-glucoside 
  Mrv1652309281723302D          

 40 43  0  0  0  0            999 V2000
   11.9658  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783  -10.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420  -10.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905  -10.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819  -11.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295  -10.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   -8.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6783   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3905   -9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295   -9.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133   -8.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8193   -9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5355   -8.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115   -7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279   -8.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2402   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.7953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0948  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8092  -13.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5236  -12.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5236  -11.7953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -11.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -13.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803  -11.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658  -11.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707  -14.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6506  -15.1272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9055  -14.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.8577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2381  -13.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6901  -14.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355  -15.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408  -15.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6763  -16.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 36  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301670

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
ZPVXZDCYCDBKAJ-NCMRLHFPSA-N

> <FORMULA>
C26H32O14

> <MOLECULAR_WEIGHT>
568.5239

> <EXACT_MASS>
568.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09993568140442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.16302826433333334

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.352959464740898

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.869740079285222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434922894904

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
132.30249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301670
     RDKit          3D
Phloretin-2'-O-(2''-O-xylosylglucoside)
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2874    0.2310   -1.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3065   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.2984   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.3739    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.9505    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.4159    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    1.9414    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    3.0214    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    3.5490   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    3.5424   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    3.0316   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.4438    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.0422    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.5699    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.1289    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -3.6337    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -4.7065    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -3.0135    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.9304   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -1.2672   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.5589   -1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7008   -1.9360   -2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.7308   -2.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0836   -2.8459   -4.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -3.6283   -4.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.1982   -1.9967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2428   -2.9756   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -0.7354   -1.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0010    0.0472   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.4500   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970   -0.0665    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.2016    0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5960    1.3395    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.1666    2.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4624    1.4886    4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.4091    4.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    2.9045    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354    3.0660    3.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.9932    0.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1358    2.7020   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.3902   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.8630   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    2.2550    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.0950    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.5547    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    1.4852    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    3.1333   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    4.3962   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    3.4614   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.9848    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -3.5910    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -4.6795    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.3783    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.4288   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -3.7318   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.3052   -4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -1.8263   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -3.0964   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -2.3148   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -3.8926   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.4706   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.3003   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.4531   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.7066   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.9333    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.6917    3.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    1.0371    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    2.1737    5.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.9109    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    3.9433    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    1.3368    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    2.4545   -0.3307 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  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
 39 32  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  1
 23 55  1  1
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 29 62  1  0
 30 63  1  6
 32 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
M  END

HEADER    PROTEIN                                 28-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phloretin 2'-O-xylosyl-glucoside                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-17         0                                  
HETATM    1  C   UNK     0      22.336 -18.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.666 -19.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.985 -19.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.336 -17.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.996 -18.914   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.673 -21.227   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.655 -18.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.985 -16.594   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.666 -16.594   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.996 -17.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.655 -17.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.325 -16.608   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.318 -16.594   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      27.663 -17.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.325 -15.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.000 -16.608   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.648 -14.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.985 -15.066   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.315 -14.287   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.311 -21.248   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.977 -22.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.977 -23.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.311 -24.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.644 -23.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.644 -22.018   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.978 -21.248   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.311 -25.868   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.643 -24.328   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.643 -21.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.310 -22.018   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      19.732 -26.773   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.208 -28.237   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.748 -28.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.224 -26.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.978 -25.868   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.978 -24.328   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.688 -26.297   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.653 -29.483   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.303 -29.483   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.929 -30.890   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7   26                                                  
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2                                                            
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    4                                                            
CONECT   10    5   12                                                       
CONECT   11    7   13    8                                                  
CONECT   12   10   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   18                                                       
CONECT   18   16   19   17                                                  
CONECT   19   18                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   20   26                                                  
CONECT   26    3   25                                                       
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   32   35                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   31   36                                                  
CONECT   36   24   35                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0301670
HETATM    1  O1  UNL     1       1.287   0.231  -1.518  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.153  -0.306  -0.753  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.489   0.298  -0.783  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.685   1.374   0.248  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.067   1.951   0.167  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.104   1.416   0.899  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.375   1.941   0.827  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.676   3.021   0.025  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.960   3.549  -0.045  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.623   3.542  -0.700  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.346   3.032  -0.642  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.827  -1.444   0.088  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.733  -2.042   0.934  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.036  -1.570   1.043  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.316  -3.129   1.678  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.043  -3.634   1.610  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.609  -4.707   2.336  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.140  -3.013   0.748  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.499  -1.930  -0.016  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.325  -1.267  -0.884  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.638  -1.559  -1.154  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.701  -1.936  -2.508  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.822  -2.731  -2.744  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.084  -2.846  -4.227  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.193  -3.628  -4.506  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.022  -2.198  -1.997  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.243  -2.976  -0.877  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.879  -0.735  -1.685  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.001   0.047  -2.851  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.609  -0.450  -0.943  1.00  0.00           C  
HETATM   31  O10 UNL     1      -2.797  -0.067   0.359  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.418   1.202   0.684  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.596   1.340   1.761  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.128   2.167   2.703  1.00  0.00           C  
HETATM   35  C24 UNL     1      -2.462   1.489   4.013  1.00  0.00           C  
HETATM   36  O12 UNL     1      -2.989   2.409   4.894  1.00  0.00           O  
HETATM   37  C25 UNL     1      -3.285   2.904   2.126  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.335   3.066   3.023  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.701   1.993   0.976  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.136   2.702  -0.114  1.00  0.00           O  
HETATM   41  H1  UNL     1       4.343  -0.390  -0.762  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.603   0.863  -1.784  1.00  0.00           H  
HETATM   43  H3  UNL     1       3.009   2.255   0.039  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.513   1.095   1.279  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.871   0.555   1.539  1.00  0.00           H  
HETATM   46  H6  UNL     1       8.168   1.485   1.427  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.559   3.133  -0.775  1.00  0.00           H  
HETATM   48  H8  UNL     1       6.844   4.396  -1.339  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.525   3.461  -1.228  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.723  -1.985   1.652  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.037  -3.591   2.340  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.188  -4.679   3.254  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.879  -3.378   0.663  1.00  0.00           H  
HETATM   54  H14 UNL     1      -2.004  -2.429  -0.586  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.596  -3.732  -2.350  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.231  -3.305  -4.763  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.322  -1.826  -4.636  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.995  -3.096  -4.730  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.896  -2.315  -2.696  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.901  -3.893  -0.941  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.788  -0.471  -1.086  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.822  -0.300  -3.307  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.151   0.453  -1.455  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.998   1.707  -0.233  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.344   2.933   2.956  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.239   0.692   3.851  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.577   1.037   4.455  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.909   2.174   5.176  1.00  0.00           H  
HETATM   69  H29 UNL     1      -2.995   3.911   1.765  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.769   3.943   2.958  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.497   1.337   1.359  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.075   2.454  -0.331  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    6   11
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   50
CONECT   15   16   16   51
CONECT   16   17   18
CONECT   17   52
CONECT   18   19   19   53
CONECT   19   20
CONECT   20   21
CONECT   21   22   30   54
CONECT   22   23
CONECT   23   24   26   55
CONECT   24   25   56   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   30   61
CONECT   29   62
CONECT   30   31   63
CONECT   31   32
CONECT   32   33   39   64
CONECT   33   34
CONECT   34   35   37   65
CONECT   35   36   66   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
END

HMDB0301670
     RDKit          3D
Phloretin-2'-O-(2''-O-xylosylglucoside)
 72 75  0  0  0  0  0  0  0  0999 V2000
    1.2874    0.2310   -1.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -0.3065   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.2984   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    1.3739    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    1.9505    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    1.4159    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    1.9414    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    3.0214    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    3.5490   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    3.5424   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    3.0316   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.4438    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.0422    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.5699    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.1289    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426   -3.6337    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -4.7065    2.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -3.0135    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.9304   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -1.2672   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.5589   -1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7008   -1.9360   -2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.7308   -2.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0836   -2.8459   -4.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -3.6283   -4.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.1982   -1.9967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2428   -2.9756   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -0.7354   -1.6848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0010    0.0472   -2.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.4500   -0.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970   -0.0665    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.2016    0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5960    1.3395    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    2.1666    2.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4624    1.4886    4.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.4091    4.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    2.9045    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3354    3.0660    3.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.9932    0.9765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1358    2.7020   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.3902   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.8630   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    2.2550    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.0950    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    0.5547    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    1.4852    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    3.1333   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    4.3962   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252    3.4614   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.9848    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -3.5910    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -4.6795    3.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -3.3783    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -2.4288   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -3.7318   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.3052   -4.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218   -1.8263   -4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -3.0964   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955   -2.3148   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -3.8926   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.4706   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.3003   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.4531   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    1.7066   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.9333    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.6917    3.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    1.0371    4.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    2.1737    5.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    3.9109    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686    3.9433    2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    1.3368    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    2.4545   -0.3307 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  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 11  5  1  0
 19 12  1  0
 30 21  1  0
 39 32  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  1
 23 55  1  1
 24 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  1
 29 62  1  0
 30 63  1  6
 32 64  1  6
 34 65  1  1
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  6
 38 70  1  0
 39 71  1  1
 40 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₄

Average Molecular Weight

568.5239

Monoisotopic Molecular Weight

568.179205732

IUPAC Name

1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

Traditional Name

1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

CAS Registry Number

60-82-2

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1

InChI Key

ZPVXZDCYCDBKAJ-NCMRLHFPSA-N

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
Phenol ether
Phenoxy compound
Resorcinol
Benzoyl
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Benzenoid
Tetrahydrofuran
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Drupe

Apricot (FooDB: FOOD00144)

Beverage

Other beverage

Fruit juice (FooDB: FOOD00763)

Fermented beverage

Apple cider (FooDB: FOOD00615)

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	-0.29	ALOGPS
logP	-0.16	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	55.1 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]+	226.884	32859911
AllCCS	[M+H-H2O]+	225.492	32859911
AllCCS	[M+Na]+	228.495	32859911
AllCCS	[M+NH4]+	228.141	32859911
AllCCS	[M-H]-	220.212	32859911
AllCCS	[M+Na-2H]-	222.277	32859911
AllCCS	[M+HCOO]-	224.69	32859911
DeepCCS	[M+H]+	216.857	30932474
DeepCCS	[M-H]-	214.838	30932474
DeepCCS	[M-2H]-	248.564	30932474
DeepCCS	[M+Na]+	222.842	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phloretin-2'-O-(2''-O-xylosylglucoside),2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4650.1	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4241.7	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	7275.8	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4542.8	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4148.7	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6436.3	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4553.4	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4141.3	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	6561.4	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4569.8	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4144.8	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6599.0	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4573.2	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4127.7	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6541.4	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4551.5	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4137.0	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6629.0	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4592.7	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4114.6	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6671.1	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4462.1	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4074.7	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	6102.3	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4467.6	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4076.7	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6137.1	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4490.6	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4053.5	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6086.3	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4515.1	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4046.4	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6177.8	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4512.7	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4042.0	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #22	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6068.2	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4515.1	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4045.3	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	6138.2	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4522.0	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4048.9	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #28	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6173.7	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4530.9	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4023.0	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #30	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6121.1	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #37	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4441.7	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #37	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	4076.5	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #37	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O	5987.0	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #38	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4452.0	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #38	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4077.9	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #38	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6014.5	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4479.3	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4053.9	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	5973.6	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #47	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4472.4	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #47	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4077.9	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #47	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6124.0	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #49	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4484.2	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #49	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4058.3	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #49	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6022.1	Standard polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4489.3	Semi standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	4072.5	Standard non polar	33892256
Phloretin-2'-O-(2''-O-xylosylglucoside),4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)CCC2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	6041.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 10V, Positive-QTOF	splash10-00or-0290640000-ebacf57060d275359e13	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 20V, Positive-QTOF	splash10-056r-0691300000-7871bf67fe36442d9c7e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 40V, Positive-QTOF	splash10-05r0-1971100000-cafa12df75de1bed9198	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 10V, Negative-QTOF	splash10-01b9-2382980000-0e9b59f7d9cf9ac1de0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 20V, Negative-QTOF	splash10-00ea-0970310000-c9c818ed6fba24744dfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 40V, Negative-QTOF	splash10-00di-3960000000-a8d5ea47784510b18293	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 10V, Positive-QTOF	splash10-0gbi-0630690000-2fc95214d77c627e6c53	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 20V, Positive-QTOF	splash10-0pb9-1900130000-c8b6498a96977432b9a3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 40V, Positive-QTOF	splash10-0ab9-9200110000-080b8a1e62b097b73d39	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 10V, Negative-QTOF	splash10-014i-0000290000-226fd0858b077b414116	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 20V, Negative-QTOF	splash10-014i-2000900000-b5f86dd5205fde29b222	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloretin-2'-O-(2''-O-xylosylglucoside) 40V, Negative-QTOF	splash10-052f-9410400000-dd716f047d81e7378c55	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

FDB000084

KNApSAcK ID

Not Available

Chemspider ID

59696152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101746085

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Phloretin-2'-O-(2''-O-xylosylglucoside) (HMDB0301670)

MOL for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

3D MOL for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

3D SDF for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

3D-SDF for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

PDB for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

3D PDB for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

SMILES for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

INCHI for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

Structure for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

3D Structure for HMDB0301670 (Phloretin-2'-O-(2''-O-xylosylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra