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

2012-09-11 21:27:50 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036332

Secondary Accession Numbers

HMDB36332

Metabolite Identification

Common Name

4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]

Description

4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-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. 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] has been detected, but not quantified in, herbs and spices. This could make 4'-hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside].

Structure

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


  Mrv0541 02241217482D          

 39 42  0  0  0  0            999 V2000
    0.7158    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    4.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    4.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    3.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -4.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0036332
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]
 69 72  0  0  0  0  0  0  0  0999 V2000
   -6.8843    4.6438    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    4.1261    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    4.7761    2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    2.8148    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.2733    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    1.0394    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.2839    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.9361   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.6634    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -2.9110    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -3.8002   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -4.7022   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -3.9927    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -3.1334   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -4.1693   -2.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.1742   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.9952   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.8975   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.8342   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.2696   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.0327   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.8564   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.0793    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    1.3712   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.0715    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    0.6328    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.2023    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -0.8300   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    0.9620    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.5473   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593    1.2794   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.4301   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5600    3.1484   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    2.8500    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    2.1141    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5618    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.4589    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.8555   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    2.0864   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    3.8800    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    5.6038    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    4.8481   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.8098    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.1253    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -4.4842   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -5.2737    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -5.4292   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -3.1582    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.6564   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -4.0868   -3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.6398   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -1.1860   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.8499   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -2.3771   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.3175   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.8437   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    1.8187   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.4712    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.0129    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.3591   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458    0.9572   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    2.9430    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    3.7531    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.4281    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.2451    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.2612    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950    0.2885   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    2.5396   -0.6907 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  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
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  2  0
 39  4  1  0
 18  9  1  0
 36 20  1  0
 35 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END


  Mrv0541 02241217482D          

 39 42  0  0  0  0            999 V2000
    0.7158    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    4.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    4.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    4.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    3.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -4.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O13/c1-13(28)14-4-8-17(9-5-14)37-24-21(20(31)19(30)18(10-27)38-24)39-25-22(32)26(34,12-36-25)11-35-23(33)15-2-6-16(29)7-3-15/h2-9,18-22,24-25,27,29-32,34H,10-12H2,1H3

> <INCHI_KEY>
MQJMZJDOAGOKBY-UHFFFAOYSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.5086

> <EXACT_MASS>
550.168641046

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.9042702437045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.1255046133333324

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793196134618231

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497251277070745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925692672834

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
129.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036332
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]
 69 72  0  0  0  0  0  0  0  0999 V2000
   -6.8843    4.6438    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    4.1261    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    4.7761    2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    2.8148    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.2733    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    1.0394    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.2839    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.9361   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.6634    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -2.9110    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -3.8002   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -4.7022   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -3.9927    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -3.1334   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -4.1693   -2.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.1742   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.9952   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.8975   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.8342   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.2696   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.0327   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.8564   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.0793    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    1.3712   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.0715    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    0.6328    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.2023    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -0.8300   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    0.9620    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.5473   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593    1.2794   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.4301   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5600    3.1484   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    2.8500    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    2.1141    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5618    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.4589    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.8555   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    2.0864   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    3.8800    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    5.6038    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    4.8481   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.8098    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.1253    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -4.4842   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -5.2737    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -5.4292   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -3.1582    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.6564   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -4.0868   -3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.6398   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -1.1860   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.8499   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -2.3771   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.3175   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.8437   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    1.8187   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.4712    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.0129    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.3591   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458    0.9572   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    2.9430    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    3.7531    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.4281    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.2451    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.2612    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950    0.2885   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    2.5396   -0.6907 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  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
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  2  0
 39  4  1  0
 18  9  1  0
 36 20  1  0
 35 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  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       1.336   7.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.336   5.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668   5.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.998   5.888   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.998   7.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.668   8.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.332   5.118   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.667   5.888   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.332   3.578   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.004   8.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.328   7.428   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.665   8.193   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.000   7.428   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.000   5.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.665   5.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.328   5.883   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.332   8.201   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.667   7.433   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335   5.113   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.665   3.573   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.004   5.113   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.004   3.573   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.331   2.803   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.012   1.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.517   1.132   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.144   2.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.285  -0.203   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.512  -1.535   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.650   2.852   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.571   0.043   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.280  -2.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.507  -4.202   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.820  -2.872   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.033  -4.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.808  -5.529   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.033  -6.866   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.507  -6.866   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.280  -5.529   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.803  -8.201   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   20                                                  
CONECT   16   11   15   21                                                  
CONECT   17   13   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   22   25   29                                                  
CONECT   27   25   28                                                       
CONECT   28   27   31                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31   34   38                                                  
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   32   37                                                       
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0036332
HETATM    1  C1  UNL     1      -6.884   4.644   0.443  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.770   4.126   1.268  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.305   4.776   2.232  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.215   2.815   0.923  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.185   2.273   1.638  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.669   1.039   1.309  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.137   0.284   0.267  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.654  -0.936  -0.089  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.623  -1.663   0.490  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.139  -2.911   0.862  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.171  -3.800  -0.191  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.375  -4.702  -0.004  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.568  -3.993   0.020  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.329  -3.133  -1.537  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.331  -4.169  -2.493  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.190  -2.174  -1.839  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.694  -0.995  -2.385  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.504  -1.897  -0.515  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.633  -0.834  -0.584  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.647  -1.270  -0.264  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.439  -1.033  -1.362  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.760  -0.856  -0.847  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.504   0.079   0.275  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.182   1.371  -0.150  1.00  0.00           O  
HETATM   25  C16 UNL     1       3.559   0.071   1.322  1.00  0.00           C  
HETATM   26  O10 UNL     1       4.781   0.633   1.064  1.00  0.00           O  
HETATM   27  C17 UNL     1       5.733   0.202   0.212  1.00  0.00           C  
HETATM   28  O11 UNL     1       5.594  -0.830  -0.462  1.00  0.00           O  
HETATM   29  C18 UNL     1       7.003   0.962   0.048  1.00  0.00           C  
HETATM   30  C19 UNL     1       7.975   0.547  -0.804  1.00  0.00           C  
HETATM   31  C20 UNL     1       9.159   1.279  -0.940  1.00  0.00           C  
HETATM   32  C21 UNL     1       9.359   2.430  -0.213  1.00  0.00           C  
HETATM   33  O12 UNL     1      10.560   3.148  -0.368  1.00  0.00           O  
HETATM   34  C22 UNL     1       8.375   2.850   0.650  1.00  0.00           C  
HETATM   35  C23 UNL     1       7.198   2.114   0.779  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.236  -0.562   0.904  1.00  0.00           C  
HETATM   37  O13 UNL     1       1.684  -1.459   1.846  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.196   0.856  -0.458  1.00  0.00           C  
HETATM   39  C26 UNL     1      -5.717   2.086  -0.135  1.00  0.00           C  
HETATM   40  H1  UNL     1      -7.680   3.880   0.344  1.00  0.00           H  
HETATM   41  H2  UNL     1      -7.271   5.604   0.832  1.00  0.00           H  
HETATM   42  H3  UNL     1      -6.529   4.848  -0.608  1.00  0.00           H  
HETATM   43  H4  UNL     1      -3.768   2.810   2.469  1.00  0.00           H  
HETATM   44  H5  UNL     1      -2.835   0.618   1.901  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.182  -1.125   1.323  1.00  0.00           H  
HETATM   46  H7  UNL     1      -2.280  -4.484  -0.187  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.267  -5.274   0.951  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.379  -5.429  -0.864  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.437  -3.158   0.522  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.310  -2.656  -1.590  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.073  -4.087  -3.126  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.496  -2.640  -2.579  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.821  -1.186  -3.363  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.018  -2.850  -0.224  1.00  0.00           H  
HETATM   55  H16 UNL     1       0.571  -2.377  -0.042  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.343  -0.317  -1.640  1.00  0.00           H  
HETATM   57  H18 UNL     1       3.123  -1.844  -0.587  1.00  0.00           H  
HETATM   58  H19 UNL     1       3.032   1.819  -0.384  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.112   0.471   2.302  1.00  0.00           H  
HETATM   60  H21 UNL     1       3.780  -1.013   1.636  1.00  0.00           H  
HETATM   61  H22 UNL     1       7.813  -0.359  -1.374  1.00  0.00           H  
HETATM   62  H23 UNL     1       9.946   0.957  -1.620  1.00  0.00           H  
HETATM   63  H24 UNL     1      11.364   2.943   0.218  1.00  0.00           H  
HETATM   64  H25 UNL     1       8.538   3.753   1.218  1.00  0.00           H  
HETATM   65  H26 UNL     1       6.414   2.428   1.451  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.590   0.245   1.323  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.391  -1.261   2.766  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.595   0.288  -1.291  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.538   2.540  -0.691  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5    5   39
CONECT    5    6   43
CONECT    6    7    7   44
CONECT    7    8   38
CONECT    8    9
CONECT    9   10   18   45
CONECT   10   11
CONECT   11   12   14   46
CONECT   12   13   47   48
CONECT   13   49
CONECT   14   15   16   50
CONECT   15   51
CONECT   16   17   18   52
CONECT   17   53
CONECT   18   19   54
CONECT   19   20
CONECT   20   21   36   55
CONECT   21   22
CONECT   22   23   56   57
CONECT   23   24   25   36
CONECT   24   58
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   35
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   33   34
CONECT   33   63
CONECT   34   35   35   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   39   39   68
CONECT   39   69
END

HMDB0036332
     RDKit          3D
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]
 69 72  0  0  0  0  0  0  0  0999 V2000
   -6.8843    4.6438    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    4.1261    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    4.7761    2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    2.8148    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.2733    1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    1.0394    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.2839    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.9361   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.6634    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -2.9110    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -3.8002   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -4.7022   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -3.9927    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -3.1334   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -4.1693   -2.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.1742   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -0.9952   -2.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -1.8975   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.8342   -0.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -1.2696   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.0327   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.8564   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    0.0793    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    1.3712   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.0715    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    0.6328    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    0.2023    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -0.8300   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    0.9620    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9751    0.5473   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593    1.2794   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.4301   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5600    3.1484   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750    2.8500    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    2.1141    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5618    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -1.4589    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.8555   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    2.0864   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6797    3.8800    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2706    5.6038    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    4.8481   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.8098    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    0.6183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.1253    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -4.4842   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -5.2737    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -5.4292   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370   -3.1582    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.6564   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -4.0868   -3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.6398   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210   -1.1860   -3.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   -2.8499   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -2.3771   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -0.3175   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.8437   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    1.8187   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.4712    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.0129    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.3591   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458    0.9572   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    2.9430    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    3.7531    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.4281    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.2451    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.2612    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950    0.2885   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    2.5396   -0.6907 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  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
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  1  0
  7 38  1  0
 38 39  2  0
 39  4  1  0
 18  9  1  0
 36 20  1  0
 35 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₆H₃₀O₁₃

Average Molecular Weight

550.5086

Monoisotopic Molecular Weight

550.168641046

IUPAC Name

(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate

Traditional Name

(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate

CAS Registry Number

228405-07-0

SMILES

CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1

InChI Identifier

InChI=1S/C26H30O13/c1-13(28)14-4-8-17(9-5-14)37-24-21(20(31)19(30)18(10-27)38-24)39-25-22(32)26(34,12-36-25)11-35-23(33)15-2-6-16(29)7-3-15/h2-9,18-22,24-25,27,29-32,34H,10-12H2,1H3

InChI Key

MQJMZJDOAGOKBY-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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Acetophenone
Phenylketone
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036332)
Cytoplasm (HMDB: HMDB0036332)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036332)

Source

Exogenous

Food

Food (HMDB: HMDB0036332)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036332)

Not Available

Nutrient (HMDB: HMDB0036332)

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
Water Solubility	1.03 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-0.13	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	129.06 m³·mol⁻¹	ChemAxon
Polarizability	54.9 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
DarkChem	[M+H]+	223.633	31661259
DarkChem	[M-H]-	219.185	31661259
DeepCCS	[M+H]+	217.086	30932474
DeepCCS	[M-H]-	214.691	30932474
DeepCCS	[M-2H]-	247.573	30932474
DeepCCS	[M+Na]+	223.189	30932474
AllCCS	[M+H]+	222.3	32859911
AllCCS	[M+H-H2O]+	221.0	32859911
AllCCS	[M+NH4]+	223.6	32859911
AllCCS	[M+Na]+	223.9	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4859.9	Standard polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4239.2	Standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside]	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4911.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4778.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4725.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4752.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4825.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4747.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4785.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4658.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #10	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4680.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #11	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4626.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #12	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4654.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #13	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4673.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #14	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4686.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #15	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4647.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4650.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4711.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4641.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4688.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4604.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #7	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4665.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #8	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4610.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TMS,isomer #9	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4642.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4562.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #10	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4567.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #11	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4537.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #12	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4513.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #13	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4513.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #14	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4555.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #15	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4543.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #16	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4534.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #17	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4556.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #18	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4546.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #19	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4537.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4600.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #20	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4577.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4546.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4572.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4585.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4537.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #7	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4557.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #8	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4588.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TMS,isomer #9	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4605.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O)C=C1	4502.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #10	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4504.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #11	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4431.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #12	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4445.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #13	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4397.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #14	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4454.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #15	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4449.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O)C=C1	4442.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C)C=C1	4463.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4467.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4511.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4436.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #7	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)(O[Si](C)(C)C)C2O)C=C1	4453.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #8	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4490.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],4TMS,isomer #9	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C)C=C3)C2O[Si](C)(C)C)C=C1	4419.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5020.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	4998.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5018.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5057.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	4988.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TBDMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5034.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5121.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #10	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5151.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #11	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5125.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #12	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5146.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #13	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5149.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #14	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5135.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #15	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5131.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5124.4	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5148.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5101.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5144.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5094.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #7	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5133.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #8	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5098.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],2TBDMS,isomer #9	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5125.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[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)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1	5209.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #10	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5230.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #11	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5158.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #12	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5174.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #13	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5153.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #14	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5220.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #15	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5149.0	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #16	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5204.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #17	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5248.2	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #18	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5167.9	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #19	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5232.6	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5227.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #20	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5231.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5227.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5215.5	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5221.8	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2O)C=C1	5229.1	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #7	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O[Si](C)(C)C(C)(C)C)C=C1	5212.3	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #8	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5241.7	Semi standard non polar	33892256
4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],3TBDMS,isomer #9	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(COC(=O)C3=CC=C(O)C=C3)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5195.5	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 - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-8946150000-0512930e92c6c228896f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-1940266000-a6341fa90793d1ba77bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS ("4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside],1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0019-0971130000-d97c7c42370dbb0cb0ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-000i-0930000000-ccc53cadc5284719166b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-000i-1910000000-34faaffe88688c2f6395	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-00kk-1971050000-6e3306b17d060e7527c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-000i-1940000000-15421707f4c3ee18fad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-000i-3910000000-0b074034531c323e46c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-000b-3500290000-df0d1faf35ca70e35a93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-000f-8921420000-c5f9856c1ca63eec313c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-00kf-4910000000-40042dd41d45d1b0e587	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0udi-3410190000-e849d496f1fc3bf5f309	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0udi-3790130000-bf25de0667895e7ac5b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0kfy-9812210000-5d8dae327e766e94909e	2021-09-24	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

FDB015203

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

85277745

PDB ID

Not Available

ChEBI ID

168107

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 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] (HMDB0036332)

MOL for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D MOL for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D SDF for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D-SDF for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

PDB for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D PDB for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

SMILES for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

INCHI for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

Structure for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

3D Structure for HMDB0036332 (4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra