Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:33:26 UTC

Update Date

2021-09-24 04:33:26 UTC

HMDB ID

HMDB0303777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside]

Description

2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides 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. 2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] can be found in chinese cinnamon, which makes 2'-(4-hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221562D          

 50 53  0  0  0  0            999 V2000
   -0.7150    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  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
 33 49  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0303777
     RDKit          3D
2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -5.1600    0.0677    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.7847    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.0167   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.3609    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.3449   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -2.6746   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -3.6183    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -3.2706    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -5.0284    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -5.3365    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -5.8047    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -6.0885    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -5.8998    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -6.1701    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -5.4276   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -5.1495   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.9882   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.3396    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.5955    0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    1.8515    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.4646   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    2.9172   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0818   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.7358   -2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.9368   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.8459   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    3.0262    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    4.0939    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.7235    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.7242    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.1387    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.4175    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.8260    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -3.3161    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -1.5321   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -2.7038   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -1.0650    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -2.1927    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182   -0.1556    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.5602    3.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2844    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.9430    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.9329    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    2.7323   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.4733   -1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    3.7679   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    4.6054   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    5.5577   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    5.5077   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    4.8390   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    0.7472    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812    0.6510   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -0.5876    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -5.2605   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -5.6537    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -5.9603    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -6.4585    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -7.1126    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -5.2868   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.7767   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.7372   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4097    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.9690   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    2.1737   -3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    2.4881   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.2259   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    3.8368   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    1.7763   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.0266    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.6641    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.6359    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.1470    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -1.3219   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -3.5713   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5282   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -3.9227    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -0.7920   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -2.4939   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.5131    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.0892    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.8831    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.2540    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    2.3422    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    3.3130    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    4.4283    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.9953   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758    5.9711   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698    4.9462   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    6.3306   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    6.1333   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    6.2033   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8463   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 42  4  1  0
 16 10  1  0
 29 20  1  0
 39 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  1  0
M  END


  Mrv0541 02241221562D          

 50 53  0  0  0  0            999 V2000
   -0.7150    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  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
 33 49  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303777

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CO)CC(=O)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=CC(OC(=O)CC2=CC=C(O)C=C2)=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3

> <INCHI_KEY>
RODXFUFBAAPLPY-UHFFFAOYSA-N

> <FORMULA>
C33H42O17

> <MOLECULAR_WEIGHT>
710.6764

> <EXACT_MASS>
710.242199918

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.1024292113691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.9459705909999998

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100399297220594

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495332139326385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394648

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
166.0515

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303777
     RDKit          3D
2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -5.1600    0.0677    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.7847    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.0167   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.3609    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.3449   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -2.6746   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -3.6183    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -3.2706    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -5.0284    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -5.3365    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -5.8047    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -6.0885    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -5.8998    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -6.1701    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -5.4276   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -5.1495   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.9882   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.3396    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.5955    0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    1.8515    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.4646   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    2.9172   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0818   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.7358   -2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.9368   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.8459   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    3.0262    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    4.0939    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.7235    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.7242    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.1387    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.4175    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.8260    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -3.3161    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -1.5321   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -2.7038   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -1.0650    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -2.1927    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182   -0.1556    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.5602    3.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2844    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.9430    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.9329    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    2.7323   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.4733   -1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    3.7679   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    4.6054   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    5.5577   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    5.5077   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    4.8390   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    0.7472    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812    0.6510   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -0.5876    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -5.2605   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -5.6537    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -5.9603    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -6.4585    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -7.1126    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -5.2868   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.7767   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.7372   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4097    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.9690   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    2.1737   -3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    2.4881   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.2259   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    3.8368   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    1.7763   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.0266    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.6641    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.6359    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.1470    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -1.3219   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -3.5713   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5282   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -3.9227    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -0.7920   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -2.4939   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.5131    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.0892    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.8831    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.2540    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    2.3422    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    3.3130    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    4.4283    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.9953   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758    5.9711   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698    4.9462   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    6.3306   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    6.1333   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    6.2033   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8463   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 42  4  1  0
 16 10  1  0
 29 20  1  0
 39 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.335   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.332   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.332   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.334   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.002   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.002   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.334   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.334   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.002   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.002  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.334   7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.332  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.002  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.334  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.002  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.336  -6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.336  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.002  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.002   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.002  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.336   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.336   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.002   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.002   5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.334  -6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.002  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.332  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.335  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.335  -3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2                                                            
CONECT    4    5   18                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    2    5    9                                                  
CONECT   11   12   16                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20   13                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   44                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29   48                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   29   31   33                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33                                                            
CONECT   35    9   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   24   43   45                                                  
CONECT   45   44   46   50                                                  
CONECT   46   22   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   28   47   49                                                  
CONECT   49   33   48                                                       
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

COMPND    HMDB0303777
HETATM    1  C1  UNL     1      -5.160   0.068   0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.977  -0.785   0.051  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.208  -2.017  -0.213  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.589  -0.361   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.616  -1.345  -0.145  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.933  -2.675  -0.380  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.225  -3.618   0.575  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.217  -3.271   1.781  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.554  -5.028   0.256  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.977  -5.336   0.493  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.447  -5.805   1.694  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.803  -6.088   1.908  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.720  -5.900   0.893  1.00  0.00           C  
HETATM   14  O4  UNL     1      -8.067  -6.170   1.073  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.250  -5.428  -0.319  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.911  -5.150  -0.524  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.300  -0.988  -0.140  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.129   0.340   0.087  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.473   0.596   0.066  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.043   1.851   0.313  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.185   2.465  -0.895  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.344   2.917  -1.377  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.731   2.082  -2.610  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.871   0.736  -2.311  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.531   2.937  -0.465  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.354   1.846  -0.580  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.069   3.026   0.999  1.00  0.00           C  
HETATM   28  O9  UNL     1       3.220   4.094   1.184  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.261   1.724   1.175  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.099   0.724   0.758  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.513  -0.139   1.730  1.00  0.00           C  
HETATM   32  O11 UNL     1       4.088  -1.418   1.478  1.00  0.00           O  
HETATM   33  C22 UNL     1       4.446  -1.826   0.218  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.190  -3.316   0.018  1.00  0.00           C  
HETATM   35  C24 UNL     1       5.855  -1.532  -0.184  1.00  0.00           C  
HETATM   36  O12 UNL     1       6.476  -2.704  -0.683  1.00  0.00           O  
HETATM   37  C25 UNL     1       6.731  -1.065   0.959  1.00  0.00           C  
HETATM   38  O13 UNL     1       7.296  -2.193   1.562  1.00  0.00           O  
HETATM   39  C26 UNL     1       6.018  -0.156   1.900  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.290  -0.560   3.204  1.00  0.00           O  
HETATM   41  C27 UNL     1      -0.836   1.284   0.308  1.00  0.00           C  
HETATM   42  C28 UNL     1      -2.185   0.943   0.307  1.00  0.00           C  
HETATM   43  O15 UNL     1      -3.131   1.933   0.534  1.00  0.00           O  
HETATM   44  C29 UNL     1      -3.611   2.732  -0.515  1.00  0.00           C  
HETATM   45  O16 UNL     1      -3.104   2.473  -1.639  1.00  0.00           O  
HETATM   46  C30 UNL     1      -4.630   3.768  -0.260  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.005   4.605  -1.422  1.00  0.00           C  
HETATM   48  C32 UNL     1      -6.129   5.558  -0.951  1.00  0.00           C  
HETATM   49  C33 UNL     1      -3.886   5.508  -1.909  1.00  0.00           C  
HETATM   50  O17 UNL     1      -2.774   4.839  -2.309  1.00  0.00           O  
HETATM   51  H1  UNL     1      -4.937   0.747   1.137  1.00  0.00           H  
HETATM   52  H2  UNL     1      -5.481   0.651  -0.596  1.00  0.00           H  
HETATM   53  H3  UNL     1      -6.041  -0.588   0.590  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.218  -5.261  -0.765  1.00  0.00           H  
HETATM   55  H5  UNL     1      -1.942  -5.654   0.952  1.00  0.00           H  
HETATM   56  H6  UNL     1      -3.752  -5.960   2.524  1.00  0.00           H  
HETATM   57  H7  UNL     1      -6.172  -6.459   2.853  1.00  0.00           H  
HETATM   58  H8  UNL     1      -8.389  -7.113   0.856  1.00  0.00           H  
HETATM   59  H9  UNL     1      -6.984  -5.287  -1.103  1.00  0.00           H  
HETATM   60  H10 UNL     1      -4.543  -4.777  -1.485  1.00  0.00           H  
HETATM   61  H11 UNL     1       0.488  -1.737  -0.315  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.251   2.410   0.928  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.243   3.969  -1.832  1.00  0.00           H  
HETATM   64  H14 UNL     1       2.948   2.174  -3.406  1.00  0.00           H  
HETATM   65  H15 UNL     1       4.669   2.488  -3.089  1.00  0.00           H  
HETATM   66  H16 UNL     1       3.640   0.226  -3.132  1.00  0.00           H  
HETATM   67  H17 UNL     1       5.149   3.837  -0.698  1.00  0.00           H  
HETATM   68  H18 UNL     1       5.876   1.776  -1.394  1.00  0.00           H  
HETATM   69  H19 UNL     1       4.964   3.027   1.622  1.00  0.00           H  
HETATM   70  H20 UNL     1       3.236   4.664   0.370  1.00  0.00           H  
HETATM   71  H21 UNL     1       2.968   1.636   2.248  1.00  0.00           H  
HETATM   72  H22 UNL     1       4.071   0.147   2.730  1.00  0.00           H  
HETATM   73  H23 UNL     1       3.768  -1.322  -0.525  1.00  0.00           H  
HETATM   74  H24 UNL     1       4.736  -3.571  -0.932  1.00  0.00           H  
HETATM   75  H25 UNL     1       3.133  -3.528  -0.151  1.00  0.00           H  
HETATM   76  H26 UNL     1       4.638  -3.923   0.812  1.00  0.00           H  
HETATM   77  H27 UNL     1       5.947  -0.792  -1.011  1.00  0.00           H  
HETATM   78  H28 UNL     1       7.455  -2.494  -0.701  1.00  0.00           H  
HETATM   79  H29 UNL     1       7.604  -0.513   0.501  1.00  0.00           H  
HETATM   80  H30 UNL     1       7.391  -2.089   2.527  1.00  0.00           H  
HETATM   81  H31 UNL     1       6.441   0.883   1.816  1.00  0.00           H  
HETATM   82  H32 UNL     1       7.237  -0.254   3.382  1.00  0.00           H  
HETATM   83  H33 UNL     1      -0.571   2.342   0.482  1.00  0.00           H  
HETATM   84  H34 UNL     1      -5.571   3.313   0.176  1.00  0.00           H  
HETATM   85  H35 UNL     1      -4.217   4.428   0.548  1.00  0.00           H  
HETATM   86  H36 UNL     1      -5.357   3.995  -2.254  1.00  0.00           H  
HETATM   87  H37 UNL     1      -6.576   5.971  -1.873  1.00  0.00           H  
HETATM   88  H38 UNL     1      -6.870   4.946  -0.420  1.00  0.00           H  
HETATM   89  H39 UNL     1      -5.640   6.331  -0.338  1.00  0.00           H  
HETATM   90  H40 UNL     1      -4.330   6.133  -2.748  1.00  0.00           H  
HETATM   91  H41 UNL     1      -3.629   6.203  -1.076  1.00  0.00           H  
HETATM   92  H42 UNL     1      -2.598   4.846  -3.280  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    3    4
CONECT    4    5    5   42
CONECT    5    6   17
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   54   55
CONECT   10   11   11   16
CONECT   11   12   56
CONECT   12   13   13   57
CONECT   13   14   15
CONECT   14   58
CONECT   15   16   16   59
CONECT   16   60
CONECT   17   18   18   61
CONECT   18   19   41
CONECT   19   20
CONECT   20   21   29   62
CONECT   21   22
CONECT   22   23   25   63
CONECT   23   24   64   65
CONECT   24   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   71
CONECT   30   31
CONECT   31   32   39   72
CONECT   32   33
CONECT   33   34   35   73
CONECT   34   74   75   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   39   79
CONECT   38   80
CONECT   39   40   81
CONECT   40   82
CONECT   41   42   42   83
CONECT   42   43
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47   84   85
CONECT   47   48   49   86
CONECT   48   87   88   89
CONECT   49   50   90   91
CONECT   50   92
END

HMDB0303777
     RDKit          3D
2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -5.1600    0.0677    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.7847    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -2.0167   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.3609    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -1.3449   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -2.6746   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -3.6183    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -3.2706    1.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -5.0284    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -5.3365    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -5.8047    1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -6.0885    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -5.8998    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -6.1701    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -5.4276   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113   -5.1495   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.9882   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.3396    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    0.5955    0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    1.8515    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    2.4646   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    2.9172   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0818   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    0.7358   -2.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.9368   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535    1.8459   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    3.0262    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    4.0939    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.7235    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.7242    0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.1387    1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.4175    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463   -1.8260    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -3.3161    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -1.5321   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -2.7038   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311   -1.0650    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -2.1927    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182   -0.1556    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903   -0.5602    3.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    1.2844    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.9430    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    1.9329    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    2.7323   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    2.4733   -1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    3.7679   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    4.6054   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288    5.5577   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    5.5077   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    4.8390   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    0.7472    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812    0.6510   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -0.5876    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -5.2605   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -5.6537    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -5.9603    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1720   -6.4585    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -7.1126    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -5.2868   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5427   -4.7767   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.7372   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4097    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.9690   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    2.1737   -3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    2.4881   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    0.2259   -3.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1485    3.8368   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    1.7763   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.0266    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    4.6641    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    1.6359    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708    0.1470    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -1.3219   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -3.5713   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -3.5282   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -3.9227    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -0.7920   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -2.4939   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.5131    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908   -2.0892    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    0.8831    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367   -0.2540    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    2.3422    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    3.3130    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    4.4283    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.9953   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758    5.9711   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698    4.9462   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395    6.3306   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296    6.1333   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    6.2033   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    4.8463   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 42  4  1  0
 16 10  1  0
 29 20  1  0
 39 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  9 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₇

Average Molecular Weight

710.6764

Monoisotopic Molecular Weight

710.242199918

IUPAC Name

2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

Traditional Name

2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(CO)CC(=O)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=CC(OC(=O)CC2=CC=C(O)C=C2)=C1C(C)=O

InChI Identifier

InChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3

InChI Key

RODXFUFBAAPLPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Chinese cinnamon (FooDB: FOOD00050)

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	0.41	ALOGPS
logP	-0.95	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.05 m³·mol⁻¹	ChemAxon
Polarizability	71.1 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]+	251.804	32859911
AllCCS	[M+H-H2O]+	251.433	32859911
AllCCS	[M+Na]+	252.179	32859911
AllCCS	[M+NH4]+	252.102	32859911
AllCCS	[M-H]-	237.489	32859911
AllCCS	[M+Na-2H]-	240.897	32859911
AllCCS	[M+HCOO]-	244.738	32859911
DeepCCS	[M+H]+	254.876	30932474
DeepCCS	[M-H]-	253.051	30932474
DeepCCS	[M-2H]-	286.293	30932474
DeepCCS	[M+Na]+	260.482	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0f77-1613595100-d74f772c270f3e2e4f91	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0a4u-9312220000-12dc6b56b94542788392	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0w29-6944821000-980dcb9ce0de381f2102	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0r0s-4701496400-b1b557b27023f9c38eee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0ika-1902352000-49afde9736e79a937096	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0w2a-7921600000-7abac9de47064e5e2391	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-014i-0101952000-0372facddc681bf0745f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-100a-0927560000-7095481701e3db7b71bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0a4r-9711243000-1fe37d4000eb9c176107	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-052f-0301193100-12b336c48cf916b4685c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0904-2602793000-53a986f737832359b5a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-00kb-4192731000-669f832df250caaf060f	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

FDB021649

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

Not Available

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 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] (HMDB0303777)

MOL for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

3D MOL for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

3D SDF for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

3D-SDF for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

PDB for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

3D PDB for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

SMILES for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

INCHI for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

Structure for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

3D Structure for HMDB0303777 (2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra