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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:29 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040628

Secondary Accession Numbers

HMDB40628

Metabolite Identification

Common Name

3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone

Description

3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-(2'',3''-digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone.

Structure

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


  Mrv0541 02241209122D          

 67 73  0  0  0  0            999 V2000
    4.5618   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287   -1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -5.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -2.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -5.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -5.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -3.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    4.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    5.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    5.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    3.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618    1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 57  1  0  0  0  0
 42 43  1  0  0  0  0
 42 62  1  0  0  0  0
 43 44  2  0  0  0  0
 43 53  1  0  0  0  0
 44 45  1  0  0  0  0
 44 56  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 63  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 67  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

HMDB0040628
     RDKit          3D
3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone
 99105  0  0  0  0  0  0  0  0999 V2000
   -2.4150   -4.7904    6.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -4.5061    5.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -5.0542    5.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -3.6728    4.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -3.0385    4.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -3.0814    5.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.2617    3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -2.1210    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.3480    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.7497    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -2.7445    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -3.0894    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.0837    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.4103    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.3380    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.2965    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.4411    2.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -1.1031    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.0202   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.1865   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -1.3548   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3954   -3.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -2.4404   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -3.5639   -2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -2.3122   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -3.4181    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.3681   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    2.3362   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    3.6805   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    4.6133   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    4.1829    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    5.5344    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.2527    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    3.7368    2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.8472    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.1146    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.5910    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.0503    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -0.7871    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -0.3205    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.8009   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    2.0658    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.2431    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    3.2251   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.0998   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    4.2046   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    4.0949   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    5.4391   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    6.5403   -3.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    5.5834   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    6.8305   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    4.4548   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5084   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1152   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -1.0574   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.3726   -2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6129   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -0.4841   -4.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.0589   -5.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.0713   -6.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    0.2514   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    0.6918   -5.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    0.1307   -3.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.4534   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2952   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.5241    2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -4.2230    2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -5.5828    7.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -3.9333    7.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -5.3290    6.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -3.4142    6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -1.7467    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.8872    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -3.5363   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6412    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -3.3928    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -2.5279    3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.6727   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -2.2530   -4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -4.3968   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -4.2697    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    2.0640   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    5.5977   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    5.9033    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    4.6492    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.0263    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.1376    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209122D          

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M  END
> <DATABASE_ID>
HMDB0040628

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3

> <INCHI_KEY>
MSGAMBMKPONZHA-UHFFFAOYSA-N

> <FORMULA>
C42H32O25

> <MOLECULAR_WEIGHT>
936.6885

> <EXACT_MASS>
936.123266574

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
83.1200116111226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
6.075271545333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.997646715590619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.563227666261024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711854462008634

> <JCHEM_POLAR_SURFACE_AREA>
434.9500000000001

> <JCHEM_REFRACTIVITY>
217.65880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040628
     RDKit          3D
3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone
 99105  0  0  0  0  0  0  0  0999 V2000
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   -4.3230   -3.0814    5.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0562    1.8472    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.1146    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.5910    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.0503    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4875   -0.3205    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.8009   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3237    2.2431    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    3.2251   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.0998   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    4.2046   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1976    4.4548   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5084   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1152   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -1.0574   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.3726   -2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6129   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -0.4841   -4.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.0589   -5.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.0713   -6.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    0.2514   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    0.6918   -5.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    0.1307   -3.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.4534   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2952   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.5241    2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -4.2230    2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -5.5828    7.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -3.9333    7.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -5.3290    6.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -3.4142    6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -1.7467    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.8872    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -3.5363   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6412    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -3.3928    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -2.5279    3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.6727   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -2.2530   -4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -4.3968   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -4.2697    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    2.0640   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    5.5977   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    5.9033    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    4.6492    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.0263    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.1376    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    2.1175   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    4.9196   -4.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    7.4380   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    6.9973    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    4.5339    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -1.7511   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -0.7344   -5.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1603   -7.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.7892   -6.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    0.7634   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.3832   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -4.6495    2.8918 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
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 67 99  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  O   UNK     0       8.515  -2.964   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.994  -2.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.994  -0.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.626   0.227   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.777   1.749   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.994  -5.549   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.777  -4.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.409  -5.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.777  -2.964   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.409  -2.204   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.040  -3.268   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.409  -0.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.889   0.227   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.889   1.749   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.585  -7.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.215  -6.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.153  -7.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.153  -8.743   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.369  -9.503   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.106  -3.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.106  -2.357   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.474  -1.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.691  -2.357   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.451  -0.987   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.257  -0.683   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.737  -1.595   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.216  -0.683   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.304   0.227   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.519  -0.683   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.215  -2.204   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.215  -4.941   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.912  -4.941   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.800  -9.503   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.585  -8.743   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.215  -9.503   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.215 -11.024   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.474  -6.158   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.474  -4.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.691  -3.877   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.060  -4.636   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.410   8.440   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.649   7.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.129   7.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.369   8.440   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.001   9.200   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.257   2.053   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.193   3.725   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.216   2.508   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.304   1.749   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.672   2.508   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.672   4.030   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.304   4.942   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.369   5.855   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.151   6.615   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.369  11.024   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.129   9.809   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.649   9.809   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.410  11.024   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.515   6.766   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.147   6.006   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.930   6.766   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.562   6.006   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.562   4.485   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.930   3.725   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.147   4.485   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -8.515   3.725   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.691   2.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    4   10   13                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   50                                                       
CONECT   15   16   34                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18                                                            
CONECT   20   21   38                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   21   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   49                                                  
CONECT   29   13   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   16   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   15   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   20   37   39                                                  
CONECT   39   23   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42   57                                                       
CONECT   42   41   43   62                                                  
CONECT   43   42   44   53                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   46   48   63                                                  
CONECT   48   47   49                                                       
CONECT   49   28   48   50                                                  
CONECT   50   14   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   43   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   44   55   57                                                  
CONECT   57   41   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   42   61   63                                                  
CONECT   63   47   62   64                                                  
CONECT   64   63   65   67                                                  
CONECT   65   60   64   66                                                  
CONECT   66   65                                                            
CONECT   67   64                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0040628
HETATM    1  C1  UNL     1      -2.415  -4.790   6.485  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.769  -4.506   5.216  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.621  -5.054   5.015  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.291  -3.673   4.169  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.494  -3.039   4.279  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.323  -3.081   5.339  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.911  -2.262   3.182  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.192  -2.121   2.066  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.610  -1.348   0.975  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.963  -2.750   1.925  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.271  -2.744   0.637  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.104  -3.089   1.051  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.647  -2.084   1.763  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.948  -2.410   2.505  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.837  -1.338   2.421  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.078  -1.296   1.786  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.171  -1.441   2.464  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.338  -1.103   0.351  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.091  -0.020  -0.445  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.313  -0.187  -1.838  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.763  -1.355  -2.405  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.943  -1.395  -3.797  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.021  -2.440  -1.597  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.474  -3.564  -2.256  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.815  -2.312  -0.264  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.096  -3.418   0.549  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.804   1.368  -0.023  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.466   2.336  -0.833  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.371   3.681  -0.638  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.030   4.613  -1.449  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.601   4.183   0.394  1.00  0.00           C  
HETATM   32  O11 UNL     1       3.489   5.534   0.609  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.965   3.253   1.176  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.188   3.737   2.222  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.056   1.847   0.981  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.280   1.115   1.979  1.00  0.00           C  
HETATM   37  O13 UNL     1       2.379   1.591   3.192  1.00  0.00           O  
HETATM   38  O14 UNL     1       1.493   0.050   1.873  1.00  0.00           O  
HETATM   39  C25 UNL     1       0.970  -0.787   0.963  1.00  0.00           C  
HETATM   40  C26 UNL     1      -0.487  -0.321   0.654  1.00  0.00           C  
HETATM   41  O15 UNL     1      -0.423   0.801  -0.204  1.00  0.00           O  
HETATM   42  C27 UNL     1      -0.848   2.066   0.152  1.00  0.00           C  
HETATM   43  O16 UNL     1      -1.324   2.243   1.301  1.00  0.00           O  
HETATM   44  C28 UNL     1      -0.766   3.225  -0.762  1.00  0.00           C  
HETATM   45  C29 UNL     1      -0.262   3.100  -2.031  1.00  0.00           C  
HETATM   46  C30 UNL     1      -0.197   4.205  -2.844  1.00  0.00           C  
HETATM   47  O17 UNL     1       0.319   4.095  -4.150  1.00  0.00           O  
HETATM   48  C31 UNL     1      -0.635   5.439  -2.391  1.00  0.00           C  
HETATM   49  O18 UNL     1      -0.559   6.540  -3.231  1.00  0.00           O  
HETATM   50  C32 UNL     1      -1.144   5.583  -1.122  1.00  0.00           C  
HETATM   51  O19 UNL     1      -1.572   6.831  -0.701  1.00  0.00           O  
HETATM   52  C33 UNL     1      -1.198   4.455  -0.328  1.00  0.00           C  
HETATM   53  C34 UNL     1      -0.998  -1.508  -0.100  1.00  0.00           C  
HETATM   54  O20 UNL     1      -2.030  -1.115  -1.003  1.00  0.00           O  
HETATM   55  C35 UNL     1      -1.901  -1.057  -2.347  1.00  0.00           C  
HETATM   56  O21 UNL     1      -0.813  -1.373  -2.909  1.00  0.00           O  
HETATM   57  C36 UNL     1      -3.055  -0.613  -3.150  1.00  0.00           C  
HETATM   58  C37 UNL     1      -3.021  -0.484  -4.510  1.00  0.00           C  
HETATM   59  C38 UNL     1      -4.104  -0.059  -5.240  1.00  0.00           C  
HETATM   60  O22 UNL     1      -4.065   0.071  -6.622  1.00  0.00           O  
HETATM   61  C39 UNL     1      -5.270   0.251  -4.595  1.00  0.00           C  
HETATM   62  O23 UNL     1      -6.413   0.692  -5.276  1.00  0.00           O  
HETATM   63  C40 UNL     1      -5.331   0.131  -3.235  1.00  0.00           C  
HETATM   64  O24 UNL     1      -6.541   0.453  -2.581  1.00  0.00           O  
HETATM   65  C41 UNL     1      -4.243  -0.295  -2.514  1.00  0.00           C  
HETATM   66  C42 UNL     1      -1.519  -3.524   2.967  1.00  0.00           C  
HETATM   67  O25 UNL     1      -0.380  -4.223   2.988  1.00  0.00           O  
HETATM   68  H1  UNL     1      -1.748  -5.583   7.008  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.508  -3.933   7.190  1.00  0.00           H  
HETATM   70  H3  UNL     1      -3.379  -5.329   6.439  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.454  -3.414   6.182  1.00  0.00           H  
HETATM   72  H5  UNL     1      -4.880  -1.747   3.250  1.00  0.00           H  
HETATM   73  H6  UNL     1      -4.487  -0.887   1.053  1.00  0.00           H  
HETATM   74  H7  UNL     1      -1.611  -3.536  -0.022  1.00  0.00           H  
HETATM   75  H8  UNL     1      -0.022  -1.641   2.573  1.00  0.00           H  
HETATM   76  H9  UNL     1       2.315  -3.393   2.148  1.00  0.00           H  
HETATM   77  H10 UNL     1       1.695  -2.528   3.600  1.00  0.00           H  
HETATM   78  H11 UNL     1       4.081   0.673  -2.463  1.00  0.00           H  
HETATM   79  H12 UNL     1       5.271  -2.253  -4.213  1.00  0.00           H  
HETATM   80  H13 UNL     1       5.685  -4.397  -1.745  1.00  0.00           H  
HETATM   81  H14 UNL     1       5.432  -4.270   0.197  1.00  0.00           H  
HETATM   82  H15 UNL     1       5.107   2.064  -1.658  1.00  0.00           H  
HETATM   83  H16 UNL     1       4.931   5.598  -1.298  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.941   5.903   1.344  1.00  0.00           H  
HETATM   85  H18 UNL     1       2.034   4.649   2.472  1.00  0.00           H  
HETATM   86  H19 UNL     1       1.475  -1.026   0.037  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.914  -0.138   1.631  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.083   2.117  -2.381  1.00  0.00           H  
HETATM   89  H22 UNL     1       0.348   4.920  -4.700  1.00  0.00           H  
HETATM   90  H23 UNL     1      -0.872   7.438  -2.914  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.953   6.997   0.220  1.00  0.00           H  
HETATM   92  H25 UNL     1      -1.597   4.534   0.693  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.155  -1.751  -0.830  1.00  0.00           H  
HETATM   94  H27 UNL     1      -2.084  -0.734  -5.019  1.00  0.00           H  
HETATM   95  H28 UNL     1      -3.196  -0.160  -7.082  1.00  0.00           H  
HETATM   96  H29 UNL     1      -6.394   0.789  -6.274  1.00  0.00           H  
HETATM   97  H30 UNL     1      -7.332   0.763  -3.107  1.00  0.00           H  
HETATM   98  H31 UNL     1      -4.300  -0.383  -1.463  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.393  -4.649   2.892  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    3    4
CONECT    4    5    5   66
CONECT    5    6    7
CONECT    6   71
CONECT    7    8    8   72
CONECT    8    9   10
CONECT    9   73
CONECT   10   11   66   66
CONECT   11   12   53   74
CONECT   12   13
CONECT   13   14   39   75
CONECT   14   15   76   77
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   25
CONECT   19   20   27
CONECT   20   21   21   78
CONECT   21   22   23
CONECT   22   79
CONECT   23   24   25   25
CONECT   24   80
CONECT   25   26
CONECT   26   81
CONECT   27   28   28   35
CONECT   28   29   82
CONECT   29   30   31   31
CONECT   30   83
CONECT   31   32   33
CONECT   32   84
CONECT   33   34   35   35
CONECT   34   85
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39
CONECT   39   40   86
CONECT   40   41   53   87
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45   45   52
CONECT   45   46   88
CONECT   46   47   48   48
CONECT   47   89
CONECT   48   49   50
CONECT   49   90
CONECT   50   51   52   52
CONECT   51   91
CONECT   52   92
CONECT   53   54   93
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59   94
CONECT   59   60   61   61
CONECT   60   95
CONECT   61   62   63
CONECT   62   96
CONECT   63   64   65   65
CONECT   64   97
CONECT   65   98
CONECT   66   67
CONECT   67   99
END

HMDB0040628
     RDKit          3D
3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone
 99105  0  0  0  0  0  0  0  0999 V2000
   -2.4150   -4.7904    6.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -4.5061    5.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -5.0542    5.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -3.6728    4.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -3.0385    4.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -3.0814    5.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.2617    3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -2.1210    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.3480    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.7497    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -2.7445    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -3.0894    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.0837    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.4103    2.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.3380    2.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -1.2965    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.4411    2.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -1.1031    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.0202   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.1865   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -1.3548   -2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -1.3954   -3.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -2.4404   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -3.5639   -2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -2.3122   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -3.4181    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    1.3681   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    2.3362   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    3.6805   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    4.6133   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    4.1829    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    5.5344    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.2527    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    3.7368    2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    1.8472    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.1146    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.5910    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    0.0503    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -0.7871    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -0.3205    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    0.8009   -0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    2.0658    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.2431    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    3.2251   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    3.0998   -2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    4.2046   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    4.0949   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    5.4391   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    6.5403   -3.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    5.5834   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    6.8305   -0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    4.4548   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5084   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -1.1152   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -1.0574   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.3726   -2.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.6129   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -0.4841   -4.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.0589   -5.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.0713   -6.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703    0.2514   -4.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    0.6918   -5.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    0.1307   -3.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.4534   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.2952   -2.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.5241    2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -4.2230    2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -5.5828    7.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -3.9333    7.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -5.3290    6.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -3.4142    6.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -1.7467    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -0.8872    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -3.5363   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6412    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -3.3928    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -2.5279    3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.6727   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -2.2530   -4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -4.3968   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -4.2697    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    2.0640   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    5.5977   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    5.9033    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    4.6492    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.0263    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.1376    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    2.1175   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    4.9196   -4.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    7.4380   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    6.9973    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    4.5339    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -1.7511   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -0.7344   -5.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1603   -7.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    0.7892   -6.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    0.7634   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -0.3832   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -4.6495    2.8918 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 11 12  1  0
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 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 42 44  1  0
 44 45  2  0
 45 46  1  0
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 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 40 53  1  0
 53 54  1  0
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 57 58  2  0
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 10 66  2  0
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 66  4  1  0
 53 11  1  0
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 25 18  1  0
 35 27  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  6 71  1  0
  7 72  1  0
  9 73  1  0
 11 74  1  0
 13 75  1  0
 14 76  1  0
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 20 78  1  0
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 53 93  1  0
 58 94  1  0
 60 95  1  0
 62 96  1  0
 64 97  1  0
 65 98  1  0
 67 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-(3-Acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₂H₃₂O₂₅

Average Molecular Weight

936.6885

Monoisotopic Molecular Weight

936.123266574

IUPAC Name

13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

152041-24-2

SMILES

CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3

InChI Key

MSGAMBMKPONZHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Galloyl ester
Alkyl-phenylketone
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
C-glycosyl compound
Acylphloroglucinol derivative
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phloroglucinol derivative
Benzenetriol
Pyrogallol derivative
Phenylketone
Acetophenone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040628)
Cell membrane (HMDB: HMDB0040628)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040628)

Source

Exogenous

Exogenous (HMDB: HMDB0040628)

Food

Food (HMDB: HMDB0040628)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040628)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040628)

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	1.06 g/L	ALOGPS
logP	3.32	ALOGPS
logP	6.08	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	434.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	217.66 m³·mol⁻¹	ChemAxon
Polarizability	83.12 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M+H]+	284.643	30932474
DeepCCS	[M-H]-	282.92	30932474
DeepCCS	[M-2H]-	316.953	30932474
DeepCCS	[M+Na]+	290.88	30932474
AllCCS	[M+H]+	277.7	32859911
AllCCS	[M+H-H2O]+	277.9	32859911
AllCCS	[M+NH4]+	277.3	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	286.9	32859911
AllCCS	[M+Na-2H]-	290.9	32859911
AllCCS	[M+HCOO]-	295.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.36 minutes	32390414
Predicted by Siyang on May 30, 2022	16.6923 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2641.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	128.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	66.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	159.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	999.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	749.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1017.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	937.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	416.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2271.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	705.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	210.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1022.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-00kr-0300000409-06f9a4f233ef8d461ed8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0v00-0904000417-7784648f125dc07aa323	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0fvj-0900000101-39baded3939b84272158	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-00kr-0300000219-1e6310c46b4467ba41a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-014i-0903020213-443d0c023dd1bc4d72ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-014i-0901000000-f34b2bb901b53fe5bf1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-00kr-0200000309-35bb99e8dcbcb54c98d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-014r-0600000579-eea6432301281e6161cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0ufr-3900010042-55a63f49a9590eaa904c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-000i-0300000019-ac0adefbd0fb7afb70d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-00or-0903030543-768b09ab4a48f276f43f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-004i-1900000130-126c1a69a6f4354e829f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020419

KNApSAcK ID

Not Available

Chemspider ID

35014982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752875

PDB ID

Not Available

ChEBI ID

169007

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 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone (HMDB0040628)

MOL for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

3D MOL for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

3D SDF for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

3D-SDF for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

PDB for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

3D PDB for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

SMILES for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

INCHI for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

Structure for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

3D Structure for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra