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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:24 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040627

Secondary Accession Numbers

HMDB40627

Metabolite Identification

Common Name

3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone

Description

3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-(2'',3'',4'',6''-tetrakisgalloylglucosyl)-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'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone.

Structure

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


  Mrv0541 05061311592D          

 67 72  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22  5  2  0  0  0  0
 23  6  1  0  0  0  0
 24  7  2  0  0  0  0
 25  8  1  0  0  0  0
 26  9  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  1  0  0  0  0
 34 28  2  0  0  0  0
 34 29  1  0  0  0  0
 35 27  1  0  0  0  0
 36 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 13  1  0  0  0  0
 40 14  1  0  0  0  0
 41 15  1  0  0  0  0
 42 16  1  0  0  0  0
 43 12  2  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  1  0  0  0  0
 48 21  1  0  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 54 30  1  0  0  0  0
 55 31  1  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 58 34  1  0  0  0  0
 59 39  2  0  0  0  0
 60 40  2  0  0  0  0
 61 41  2  0  0  0  0
 62 42  2  0  0  0  0
 63 11  1  0  0  0  0
 63 39  1  0  0  0  0
 64 27  1  0  0  0  0
 64 36  1  0  0  0  0
 65 35  1  0  0  0  0
 65 40  1  0  0  0  0
 66 37  1  0  0  0  0
 66 41  1  0  0  0  0
 67 38  1  0  0  0  0
 67 42  1  0  0  0  0
M  END

HMDB0040627
     RDKit          3D
3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone
101106  0  0  0  0  0  0  0  0999 V2000
    2.5570    2.2995    6.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.1657    5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.4833    4.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.7074    4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.3965    5.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    1.5022    7.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.9552    5.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.8158    3.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    0.3706    3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.1267    2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.9513    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    1.5019    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.8368    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.8312   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4668   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.5711   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.3509   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -2.8863   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -3.1133   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -4.3765   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -4.5347    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -5.4552   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -6.7256   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -5.2425   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -6.2774   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -3.9794   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.3488   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    3.6323   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    4.7507   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    4.6043   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    6.0997   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    6.3048    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    7.5824    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    7.7817    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    8.6777    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    9.9307    0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    8.4854   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    9.5479   -1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    7.2097   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.4918   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.3400   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.1856   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.1049   -3.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.9615   -3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9862   -3.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.0995   -4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -4.1318   -4.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.2180   -5.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -4.3587   -6.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -2.1961   -5.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.2791   -6.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -1.0905   -4.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.2274    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.1460    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.2943   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    1.4680   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -0.8237   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.5639   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.5389   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.2088   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -2.8400   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -3.8849   -1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -3.1477   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -4.4815   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -2.1357   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.5645    3.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    1.8692    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    2.6841    6.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.3205    7.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    3.0629    7.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    1.2646    7.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.7101    5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.1418    4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.1880    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    2.7676    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.0934   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.7952    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -2.3076    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -5.3947    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -6.9503   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -7.2199   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -3.8002   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    2.4810   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    5.4342    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    7.0514    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   10.0320    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   10.5100   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    7.0096   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311592D          

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M  END
> <DATABASE_ID>
HMDB0040627

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H2,1H3

> <INCHI_KEY>
GAJWEROGFQRXSF-UHFFFAOYSA-N

> <FORMULA>
C42H34O25

> <MOLECULAR_WEIGHT>
938.7044

> <EXACT_MASS>
938.138916638

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
87.86307702900021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
5.501291999333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.96076901819879

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.536456014156725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.609510505097634

> <JCHEM_POLAR_SURFACE_AREA>
434.9500000000001

> <JCHEM_REFRACTIVITY>
218.58060000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040627
     RDKit          3D
3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone
101106  0  0  0  0  0  0  0  0999 V2000
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   -1.7715   10.5100   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.002  18.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.671  13.090   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335  20.020   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13   19                                                       
CONECT    3   13   20                                                       
CONECT    4   14   21                                                       
CONECT    5   14   22                                                       
CONECT    6   15   23                                                       
CONECT    7   15   24                                                       
CONECT    8   16   25                                                       
CONECT    9   16   26                                                       
CONECT   10   17   18                                                       
CONECT   11   27   63                                                       
CONECT   12    1   28   43                                                  
CONECT   13    2    3   39                                                  
CONECT   14    4    5   40                                                  
CONECT   15    6    7   41                                                  
CONECT   16    8    9   42                                                  
CONECT   17   10   28   44                                                  
CONECT   18   10   29   45                                                  
CONECT   19    2   30   46                                                  
CONECT   20    3   30   47                                                  
CONECT   21    4   31   48                                                  
CONECT   22    5   31   49                                                  
CONECT   23    6   32   50                                                  
CONECT   24    7   32   51                                                  
CONECT   25    8   33   52                                                  
CONECT   26    9   33   53                                                  
CONECT   27   11   35   64                                                  
CONECT   28   12   17   34                                                  
CONECT   29   18   34   36                                                  
CONECT   30   19   20   54                                                  
CONECT   31   21   22   55                                                  
CONECT   32   23   24   56                                                  
CONECT   33   25   26   57                                                  
CONECT   34   28   29   58                                                  
CONECT   35   27   37   65                                                  
CONECT   36   29   38   64                                                  
CONECT   37   35   38   66                                                  
CONECT   38   36   37   67                                                  
CONECT   39   13   59   63                                                  
CONECT   40   14   60   65                                                  
CONECT   41   15   61   66                                                  
CONECT   42   16   62   67                                                  
CONECT   43   12                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
CONECT   62   42                                                            
CONECT   63   11   39                                                       
CONECT   64   27   36                                                       
CONECT   65   35   40                                                       
CONECT   66   37   41                                                       
CONECT   67   38   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0040627
HETATM    1  C1  UNL     1       2.557   2.299   6.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.305   2.166   5.225  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.293   2.483   4.506  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.019   1.707   4.735  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.046   1.396   5.663  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.256   1.502   7.015  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.205   0.955   5.220  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.515   0.816   3.914  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.780   0.371   3.496  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.539   1.127   2.940  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.971   0.951   1.543  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.242   1.502   1.513  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.801   1.837   0.352  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.838   0.831  -0.056  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.272  -0.467  -0.096  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.029  -1.571  -0.468  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.219  -1.351  -0.776  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.429  -2.886  -0.486  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.142  -3.113  -0.072  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.599  -4.376  -0.123  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.288  -4.535   0.313  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.333  -5.455  -0.592  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.816  -6.726  -0.654  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.627  -5.243  -1.010  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.417  -6.277  -1.492  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.166  -3.979  -0.958  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.910   2.349  -0.715  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.446   3.632  -0.262  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.837   4.751  -0.959  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.578   4.604  -1.964  1.00  0.00           O  
HETATM   31  C20 UNL     1      -1.438   6.100  -0.595  1.00  0.00           C  
HETATM   32  C21 UNL     1      -0.610   6.305   0.482  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.214   7.582   0.873  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.608   7.782   1.942  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.675   8.678   0.144  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.259   9.931   0.562  1.00  0.00           O  
HETATM   37  C24 UNL     1      -1.502   8.485  -0.935  1.00  0.00           C  
HETATM   38  O14 UNL     1      -1.957   9.548  -1.651  1.00  0.00           O  
HETATM   39  C25 UNL     1      -1.868   7.210  -1.285  1.00  0.00           C  
HETATM   40  C26 UNL     1      -0.735   1.492  -0.900  1.00  0.00           C  
HETATM   41  O15 UNL     1      -0.885   0.340  -1.664  1.00  0.00           O  
HETATM   42  C27 UNL     1      -0.124   0.186  -2.816  1.00  0.00           C  
HETATM   43  O16 UNL     1       0.704   1.105  -3.150  1.00  0.00           O  
HETATM   44  C28 UNL     1      -0.186  -0.961  -3.703  1.00  0.00           C  
HETATM   45  C29 UNL     1      -1.065  -1.986  -3.466  1.00  0.00           C  
HETATM   46  C30 UNL     1      -1.153  -3.100  -4.270  1.00  0.00           C  
HETATM   47  O17 UNL     1      -2.043  -4.132  -4.025  1.00  0.00           O  
HETATM   48  C31 UNL     1      -0.315  -3.218  -5.393  1.00  0.00           C  
HETATM   49  O18 UNL     1      -0.433  -4.359  -6.184  1.00  0.00           O  
HETATM   50  C32 UNL     1       0.566  -2.196  -5.638  1.00  0.00           C  
HETATM   51  O19 UNL     1       1.402  -2.279  -6.730  1.00  0.00           O  
HETATM   52  C33 UNL     1       0.627  -1.091  -4.806  1.00  0.00           C  
HETATM   53  C34 UNL     1      -0.064   1.227   0.474  1.00  0.00           C  
HETATM   54  O20 UNL     1       0.824   0.146   0.114  1.00  0.00           O  
HETATM   55  C35 UNL     1       2.138   0.294  -0.229  1.00  0.00           C  
HETATM   56  O21 UNL     1       2.631   1.468  -0.251  1.00  0.00           O  
HETATM   57  C36 UNL     1       3.020  -0.824  -0.574  1.00  0.00           C  
HETATM   58  C37 UNL     1       4.353  -0.564  -0.892  1.00  0.00           C  
HETATM   59  C38 UNL     1       5.242  -1.539  -1.226  1.00  0.00           C  
HETATM   60  O22 UNL     1       6.545  -1.209  -1.529  1.00  0.00           O  
HETATM   61  C39 UNL     1       4.826  -2.840  -1.256  1.00  0.00           C  
HETATM   62  O23 UNL     1       5.705  -3.885  -1.595  1.00  0.00           O  
HETATM   63  C40 UNL     1       3.495  -3.148  -0.944  1.00  0.00           C  
HETATM   64  O24 UNL     1       3.140  -4.481  -0.993  1.00  0.00           O  
HETATM   65  C41 UNL     1       2.617  -2.136  -0.609  1.00  0.00           C  
HETATM   66  C42 UNL     1       0.701   1.564   3.386  1.00  0.00           C  
HETATM   67  O25 UNL     1       1.648   1.869   2.477  1.00  0.00           O  
HETATM   68  H1  UNL     1       3.600   2.684   6.858  1.00  0.00           H  
HETATM   69  H2  UNL     1       2.479   1.321   7.212  1.00  0.00           H  
HETATM   70  H3  UNL     1       1.890   3.063   7.154  1.00  0.00           H  
HETATM   71  H4  UNL     1      -0.486   1.265   7.652  1.00  0.00           H  
HETATM   72  H5  UNL     1      -1.974   0.710   5.965  1.00  0.00           H  
HETATM   73  H6  UNL     1      -3.509   0.142   4.135  1.00  0.00           H  
HETATM   74  H7  UNL     1      -1.202  -0.188   1.497  1.00  0.00           H  
HETATM   75  H8  UNL     1      -3.457   2.768   0.607  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.355   1.093  -0.994  1.00  0.00           H  
HETATM   77  H10 UNL     1      -4.633   0.795   0.729  1.00  0.00           H  
HETATM   78  H11 UNL     1      -1.542  -2.308   0.298  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.199  -5.395   0.320  1.00  0.00           H  
HETATM   80  H13 UNL     1      -0.883  -6.950  -0.366  1.00  0.00           H  
HETATM   81  H14 UNL     1      -4.023  -7.220  -1.538  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.182  -3.800  -1.284  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.531   2.481  -1.637  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.263   5.434   1.036  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.989   7.051   2.522  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.339  10.032   1.347  1.00  0.00           H  
HETATM   87  H20 UNL     1      -1.771  10.510  -1.504  1.00  0.00           H  
HETATM   88  H21 UNL     1      -2.530   7.010  -2.143  1.00  0.00           H  
HETATM   89  H22 UNL     1       0.035   2.138  -1.446  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.733  -1.938  -2.622  1.00  0.00           H  
HETATM   91  H24 UNL     1      -2.124  -4.950  -4.596  1.00  0.00           H  
HETATM   92  H25 UNL     1       0.128  -4.516  -7.001  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.438  -3.034  -7.393  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.325  -0.272  -4.993  1.00  0.00           H  
HETATM   95  H28 UNL     1       0.564   2.119   0.590  1.00  0.00           H  
HETATM   96  H29 UNL     1       4.721   0.469  -0.877  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.921  -0.290  -1.528  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.655  -3.628  -1.814  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.252  -4.879  -0.806  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.600  -2.398  -0.372  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.548   2.182   2.581  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   27   75
CONECT   14   15   76   77
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   78
CONECT   20   21   22   22
CONECT   21   79
CONECT   22   23   24
CONECT   23   80
CONECT   24   25   26   26
CONECT   25   81
CONECT   26   82
CONECT   27   28   40   83
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   39
CONECT   32   33   84
CONECT   33   34   35   35
CONECT   34   85
CONECT   35   36   37
CONECT   36   86
CONECT   37   38   39   39
CONECT   38   87
CONECT   39   88
CONECT   40   41   53   89
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45   45   52
CONECT   45   46   90
CONECT   46   47   48   48
CONECT   47   91
CONECT   48   49   50
CONECT   49   92
CONECT   50   51   52   52
CONECT   51   93
CONECT   52   94
CONECT   53   54   95
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59   96
CONECT   59   60   61   61
CONECT   60   97
CONECT   61   62   63
CONECT   62   98
CONECT   63   64   65   65
CONECT   64   99
CONECT   65  100
CONECT   66   67
CONECT   67  101
END

HMDB0040627
     RDKit          3D
3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone
101106  0  0  0  0  0  0  0  0999 V2000
    2.5570    2.2995    6.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.1657    5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.4833    4.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.7074    4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.3965    5.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    1.5022    7.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    0.9552    5.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    0.8158    3.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    0.3706    3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    1.1267    2.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.9513    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    1.5019    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.8368    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    0.8312   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4668   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.5711   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -1.3509   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -2.8863   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -3.1133   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -4.3765   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -4.5347    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -5.4552   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -6.7256   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -5.2425   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -6.2774   -1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -3.9794   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.3488   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    3.6323   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    4.7507   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    4.6043   -1.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    6.0997   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    6.3048    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    7.5824    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    7.7817    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    8.6777    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    9.9307    0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    8.4854   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    9.5479   -1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    7.2097   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    1.4918   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    0.3400   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.1856   -2.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.1049   -3.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -0.9615   -3.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -1.9862   -3.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -3.0995   -4.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -4.1318   -4.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -3.2180   -5.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -4.3587   -6.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -2.1961   -5.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.2791   -6.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -1.0905   -4.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    1.2274    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.1460    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.2943   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    1.4680   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -0.8237   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -0.5639   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.5389   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5452   -1.2088   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -2.8400   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -3.8849   -1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -3.1477   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -4.4815   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -2.1357   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.5645    3.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    1.8692    2.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    2.6841    6.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    1.3205    7.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    3.0629    7.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    1.2646    7.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.7101    5.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    0.1418    4.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.1880    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    2.7676    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.0934   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    0.7952    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420   -2.3076    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -5.3947    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -6.9503   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -7.2199   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -3.8002   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    2.4810   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    5.4342    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    7.0514    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   10.0320    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   10.5100   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    7.0096   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    2.1384   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -1.9381   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -4.9498   -4.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -4.5159   -7.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -3.0341   -7.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.2720   -4.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.1193    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.4694   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210   -0.2897   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -3.6280   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -4.8790   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -2.3985   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    2.1823    2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[6-(3-Acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₂H₃₄O₂₅

Average Molecular Weight

938.7044

Monoisotopic Molecular Weight

938.138916638

IUPAC Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

152041-23-1

SMILES

CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H2,1H3

InChI Key

GAJWEROGFQRXSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040627)

Cellular substructure

Membrane (HMDB: HMDB0040627)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040627)

Source

Exogenous

Food

Food (HMDB: HMDB0040627)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040627)

Not Available

Nutrient (HMDB: HMDB0040627)

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	0.86 g/L	ALOGPS
logP	3.45	ALOGPS
logP	5.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.6	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	15	ChemAxon
Refractivity	218.58 m³·mol⁻¹	ChemAxon
Polarizability	87.86 Å³	ChemAxon
Number of Rings	6	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]+	286.556	30932474
DeepCCS	[M-H]-	284.833	30932474
DeepCCS	[M-2H]-	318.865	30932474
DeepCCS	[M+Na]+	292.885	30932474
AllCCS	[M+H]+	280.2	32859911
AllCCS	[M+H-H2O]+	280.4	32859911
AllCCS	[M+NH4]+	279.9	32859911
AllCCS	[M+Na]+	279.8	32859911
AllCCS	[M-H]-	291.5	32859911
AllCCS	[M+Na-2H]-	295.7	32859911
AllCCS	[M+HCOO]-	300.3	32859911

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'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-0gi9-0400011908-5254d03876f8cd7363c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0uxr-0811013904-869daa703cbcbee15c0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0umi-0900012511-bbbd6c2d95a30f004c3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-014r-0900000305-c78b942389176f37a56e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-014i-0901010201-4641d796595c2215331c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-014i-0900000000-683dada898c1107163d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 10V, Negative-QTOF	splash10-000i-0200010119-7e558669b3c81778c08e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 20V, Negative-QTOF	splash10-014i-0901000312-aac02f610d7afc9145c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 40V, Negative-QTOF	splash10-004i-0900000261-9ea80a80199c58c59ba3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 10V, Positive-QTOF	splash10-00dr-0500000319-25c0d3933c1299696887	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 20V, Positive-QTOF	splash10-0hnr-0900001768-39a056616693e27b1c88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone 40V, Positive-QTOF	splash10-0udi-1900011232-b3193e079e24a6bc3b48	2021-09-23	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

FDB020418

KNApSAcK ID

Not Available

Chemspider ID

35014981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752874

PDB ID

Not Available

ChEBI ID

169211

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'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone (HMDB0040627)

MOL for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

3D MOL for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

3D SDF for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

3D-SDF for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

PDB for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

3D PDB for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

SMILES for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

INCHI for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

Structure for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

3D Structure for HMDB0040627 (3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra