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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:31 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032743

Secondary Accession Numbers

HMDB32743

Metabolite Identification

Common Name

Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]

Description

Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] has been detected, but not quantified in, fats and oils. This could make phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 05061306402D          

 34 36  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29  9  1  0  0  0  0
 30  3  1  0  0  0  0
 30 11  1  0  0  0  0
 31  6  1  0  0  0  0
 31 20  1  0  0  0  0
 32  7  1  0  0  0  0
 32 20  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 13  1  0  0  0  0
 34 21  1  0  0  0  0
M  END

HMDB0032743
     RDKit          3D
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.1317   -3.4409   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -2.1555   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -1.0134   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.2550   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.3784   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.6419   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    2.8546   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    1.2892    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    2.5519    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    3.2817   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.0540    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    0.0423    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.1911    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4571    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.2475    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.0694    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1320   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.4310   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -0.4890   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -1.1673   -0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.3482    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.2191   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.7908   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    1.1489   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.4509   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.9006   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.1877   -2.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -1.8096    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -3.1849    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -1.4351    2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -2.2830    2.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -0.0211    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.0340    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -1.1020   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -3.5446    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -4.2508   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -3.4287   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.3182   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    3.8983   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    2.6505   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    2.1615   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    3.9841   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    2.5989   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.8576    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5535    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.5614   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.6204   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.1658   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -1.0883   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.9819    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.5099    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.7683   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -1.6804   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.1858   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    2.4319   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.6307   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.5701   -3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.7327    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.7536    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.5869    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.1309    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.6614    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.9046    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.0893    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 12 34  2  0
 34  3  1  0
 32 14  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

  Mrv0541 05061306402D          

 34 36  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  2  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29  9  1  0  0  0  0
 30  3  1  0  0  0  0
 30 11  1  0  0  0  0
 31  6  1  0  0  0  0
 31 20  1  0  0  0  0
 32  7  1  0  0  0  0
 32 20  1  0  0  0  0
 33 12  1  0  0  0  0
 33 21  1  0  0  0  0
 34 13  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032743

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O13/c1-8(22)14-11(30-3)4-9(29-2)5-12(14)33-21-19(28)17(26)16(25)13(34-21)7-32-20-18(27)15(24)10(23)6-31-20/h4-5,10,13,15-21,23-28H,6-7H2,1-3H3

> <INCHI_KEY>
BAYBVSSLAYYEKP-UHFFFAOYSA-N

> <FORMULA>
C21H30O13

> <MOLECULAR_WEIGHT>
490.4551

> <EXACT_MASS>
490.168641046

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.81110158808417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethan-1-one

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.4965833153333326

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456707104614516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922421924684118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
109.96329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032743
     RDKit          3D
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.1317   -3.4409   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -2.1555   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -1.0134   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.2550   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.3784   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.6419   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    2.8546   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    1.2892    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    2.5519    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    3.2817   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.0540    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    0.0423    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.1911    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4571    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.2475    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.0694    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1320   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.4310   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -0.4890   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -1.1673   -0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.3482    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.2191   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.7908   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    1.1489   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.4509   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.9006   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.1877   -2.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -1.8096    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -3.1849    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -1.4351    2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -2.2830    2.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -0.0211    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.0340    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -1.1020   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -3.5446    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -4.2508   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -3.4287   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.3182   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    3.8983   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    2.6505   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    2.1615   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    3.9841   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    2.5989   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.8576    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5535    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.5614   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.6204   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.1658   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -1.0883   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.9819    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.5099    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.7683   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -1.6804   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.1858   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    2.4319   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.6307   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.5701   -3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.7327    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.7536    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.5869    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.1309    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.6614    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.9046    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.0893    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 12 34  2  0
 34  3  1  0
 32 14  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4    9   11                                                       
CONECT    5    9   12                                                       
CONECT    6   10   31                                                       
CONECT    7   13   32                                                       
CONECT    8    1   14   22                                                  
CONECT    9    4    5   29                                                  
CONECT   10    6   15   23                                                  
CONECT   11    4   14   30                                                  
CONECT   12    5   14   33                                                  
CONECT   13    7   16   34                                                  
CONECT   14    8   11   12                                                  
CONECT   15   10   18   24                                                  
CONECT   16   13   17   25                                                  
CONECT   17   16   19   26                                                  
CONECT   18   15   20   27                                                  
CONECT   19   17   21   28                                                  
CONECT   20   18   31   32                                                  
CONECT   21   19   33   34                                                  
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29    2    9                                                       
CONECT   30    3   11                                                       
CONECT   31    6   20                                                       
CONECT   32    7   20                                                       
CONECT   33   12   21                                                       
CONECT   34   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0032743
HETATM    1  C1  UNL     1      -5.132  -3.441  -0.686  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.711  -2.155  -0.911  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.984  -1.013  -0.561  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.497   0.255  -0.758  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.787   1.378  -0.416  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.332   2.642  -0.627  1.00  0.00           O  
HETATM    7  C5  UNL     1      -6.597   2.855  -1.180  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.507   1.289   0.148  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.835   2.552   0.473  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.962   3.282  -0.482  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.005   3.054   1.623  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.982   0.042   0.350  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.781  -0.191   0.876  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.711   0.457   1.378  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.378   0.247   0.510  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.709  -1.069   0.343  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.866  -1.132  -0.636  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.971  -0.431  -0.157  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.030  -0.489  -1.060  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.059  -1.167  -0.447  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.082  -0.348   0.003  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.768   0.219  -1.223  1.00  0.00           C  
HETATM   23  O8  UNL     1       7.059  -0.791  -2.128  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.767   1.149  -1.873  1.00  0.00           C  
HETATM   25  O9  UNL     1       6.097   2.451  -1.429  1.00  0.00           O  
HETATM   26  C17 UNL     1       4.353   0.901  -1.483  1.00  0.00           C  
HETATM   27  O10 UNL     1       3.554   1.188  -2.615  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.987  -1.810   1.606  1.00  0.00           C  
HETATM   29  O11 UNL     1       0.778  -3.185   1.355  1.00  0.00           O  
HETATM   30  C19 UNL     1       0.147  -1.435   2.774  1.00  0.00           C  
HETATM   31  O12 UNL     1      -0.963  -2.283   2.910  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.333  -0.021   2.786  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.498   0.034   3.550  1.00  0.00           O  
HETATM   34  C21 UNL     1      -3.747  -1.102  -0.016  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.910  -3.545   0.406  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.783  -4.251  -1.011  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.145  -3.429  -1.202  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.494   0.318  -1.197  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.656   3.898  -1.564  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.364   2.650  -0.407  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.774   2.161  -2.034  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.613   3.984  -1.041  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.501   2.599  -1.222  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.178   3.858   0.008  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.821   1.554   1.419  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.156  -1.561  -0.188  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.550  -0.620  -1.568  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.165  -2.166  -0.859  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.716  -1.088  -1.944  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.770  -0.982   0.602  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.686   0.510   0.584  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.679   0.768  -0.903  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.694  -1.680  -1.844  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.916   1.186  -2.985  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.713   2.432  -0.664  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.991   1.631  -0.704  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.777   0.570  -3.353  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.073  -1.733   1.867  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.254  -3.754   1.982  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.753  -1.587   3.704  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.719  -3.131   3.342  1.00  0.00           H  
HETATM   62  H28 UNL     1       0.398   0.661   3.261  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.929   0.905   3.425  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.334  -2.089   0.143  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   39   40   41
CONECT    8    9   12
CONECT    9   10   11   11
CONECT   10   42   43   44
CONECT   12   13   34   34
CONECT   13   14
CONECT   14   15   32   45
CONECT   15   16
CONECT   16   17   28   46
CONECT   17   18   47   48
CONECT   18   19
CONECT   19   20   26   49
CONECT   20   21
CONECT   21   22   50   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   57
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   32   60
CONECT   31   61
CONECT   32   33   62
CONECT   33   63
CONECT   34   64
END

HMDB0032743
     RDKit          3D
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]
 64 66  0  0  0  0  0  0  0  0999 V2000
   -5.1317   -3.4409   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109   -2.1555   -0.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -1.0134   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971    0.2550   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.3784   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.6419   -0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968    2.8546   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    1.2892    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    2.5519    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    3.2817   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    3.0540    1.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    0.0423    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.1911    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.4571    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    0.2475    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.0694    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1320   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.4310   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -0.4890   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0587   -1.1673   -0.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.3482    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    0.2191   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -0.7908   -2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    1.1489   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.4509   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    0.9006   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    1.1877   -2.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -1.8096    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -3.1849    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -1.4351    2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -2.2830    2.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -0.0211    2.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    0.0340    3.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -1.1020   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097   -3.5446    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -4.2508   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -3.4287   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    0.3182   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    3.8983   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    2.6505   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    2.1615   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    3.9841   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    2.5989   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.8576    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.5535    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.5614   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -0.6204   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.1658   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -1.0883   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696   -0.9819    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.5099    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6789    0.7683   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -1.6804   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.1858   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    2.4319   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.6307   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.5701   -3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -1.7327    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.7536    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -1.5869    3.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -3.1309    3.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.6614    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.9046    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -2.0893    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 12 34  2  0
 34  3  1  0
 32 14  1  0
 26 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₁₃

Average Molecular Weight

490.4551

Monoisotopic Molecular Weight

490.168641046

IUPAC Name

1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethan-1-one

Traditional Name

1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethanone

CAS Registry Number

87432-28-8

SMILES

COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C21H30O13/c1-8(22)14-11(30-3)4-9(29-2)5-12(14)33-21-19(28)17(26)16(25)13(34-21)7-32-20-18(27)15(24)10(23)6-31-20/h4-5,10,13,15-21,23-28H,6-7H2,1-3H3

InChI Key

BAYBVSSLAYYEKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
Disaccharide
O-glycosyl compound
Dimethoxybenzene
M-dimethoxybenzene
Acetophenone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Oxane
Benzenoid
Monocyclic benzene moiety
Ketone
Secondary alcohol
Polyol
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032743)
Cytoplasm (HMDB: HMDB0032743)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032743)

Source

Exogenous

Exogenous (HMDB: HMDB0032743)

Food

Food (HMDB: HMDB0032743)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032743)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.54 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.96 m³·mol⁻¹	ChemAxon
Polarizability	47.81 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	210.121	31661259
DarkChem	[M-H]-	206.806	31661259
DeepCCS	[M+H]+	211.652	30932474
DeepCCS	[M-H]-	209.294	30932474
DeepCCS	[M-2H]-	242.187	30932474
DeepCCS	[M+Na]+	217.745	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	210.0	32859911
AllCCS	[M+NH4]+	213.5	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	209.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1	3792.6	Standard polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1	3855.6	Standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside]	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1	4127.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1	3909.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1	3856.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1	3878.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1	3906.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1	3891.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1	3915.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)=C1	3808.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #10	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3831.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #11	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3796.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #12	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3846.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #13	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3827.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #14	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3859.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #15	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3846.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1	3814.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1	3841.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1	3816.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1	3851.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1	3777.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #7	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1	3800.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #8	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1	3779.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TMS,isomer #9	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1	3803.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)=C1	3782.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #10	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3750.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #11	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3714.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #12	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3668.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #13	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3737.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #14	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3675.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #15	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3738.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #16	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3697.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #17	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3726.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #18	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3783.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #19	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3749.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)=C1	3714.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #20	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3825.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)=C1	3668.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)=C1	3737.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3756.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3710.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #7	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3778.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #8	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3725.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TMS,isomer #9	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3790.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3695.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #10	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3719.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #11	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3614.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #12	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3664.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #13	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3640.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #14	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3652.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #15	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3716.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3657.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3718.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3607.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3657.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3631.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #7	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3655.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #8	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3712.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],4TMS,isomer #9	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3680.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3608.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3642.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3629.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3609.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3642.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],5TMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3609.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)=C1	4146.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C1	4118.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4120.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4145.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4137.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],1TBDMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4153.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)=C1	4249.9	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #10	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4242.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #11	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4243.7	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #12	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4250.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #13	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4286.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #14	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4299.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #15	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4287.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4262.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4277.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4273.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4280.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4247.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #7	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4247.5	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #8	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4246.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],2TBDMS,isomer #9	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4249.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4396.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #10	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4421.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #11	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4370.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #12	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4378.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #13	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4377.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #14	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4381.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #15	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4410.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #16	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4393.6	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #17	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4366.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #18	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4396.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #19	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4386.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #2	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4370.3	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #20	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4462.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #3	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4378.2	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #4	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4378.0	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #5	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4390.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #6	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4396.1	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #7	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4395.4	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #8	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4407.8	Semi standard non polar	33892256
Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside],3TBDMS,isomer #9	COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4440.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-024i-2332900000-673a5b2836838c28f613	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3234119000-dae758d72233400643fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-006t-0901800000-5188291cfe5a2d01e5e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0002-0901000000-47ea2af214410e2e9f95	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0002-1900000000-9db4f3f61066300e671b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-000b-1921800000-8a70a423f560afa6b2ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0002-0900200000-ea87d0eb880e16096954	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0002-3900000000-eb2df55b6cb8157e0d31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-000i-0102900000-88b4153faf40916487d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-056v-2309100000-fa3ada539e661240e914	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0fr6-3901000000-14132834506b492193bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0002-0902200000-153397c3b5655cb11156	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-003s-0900000000-737056300ea1acc820e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0002-1910000000-8b65acf4a80fa620a9f3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010705

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751293

PDB ID

Not Available

ChEBI ID

169408

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] (HMDB0032743)

MOL for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

3D MOL for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

3D SDF for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

3D-SDF for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

PDB for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

3D PDB for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

SMILES for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

INCHI for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

Structure for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

3D Structure for HMDB0032743 (Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra