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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-18 02:55:16 UTC

Update Date

2021-09-14 15:47:37 UTC

HMDB ID

HMDB0134304

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol is classified as a member of the 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol is considered to be a practically insoluble (in water) and a very weak acidic compound. 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol can be found in humans.

Structure

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


  Mrv1652303102017012D          

 68 78  0  0  0  0            999 V2000
    1.8995   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    4.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7975    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1293    3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -1.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3586   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9461    1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0260    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7711    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    3.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31  8  2  0  0  0  0
 31  9  1  0  0  0  0
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 34 23  2  0  0  0  0
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 52 48  1  0  0  0  0
 53 41  1  0  0  0  0
 53 44  2  0  0  0  0
 54 31  1  0  0  0  0
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 55 33  1  0  0  0  0
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 56 32  1  0  0  0  0
 56 50  1  0  0  0  0
 57 36  1  0  0  0  0
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 59 38  1  0  0  0  0
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 61 40  1  0  0  0  0
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 66 55  1  0  0  0  0
 67 14  1  0  0  0  0
 68 20  1  0  0  0  0
M  END

HMDB0134304
     RDKit          3D
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-d...
108118  0  0  0  0  0  0  0  0999 V2000
   11.3163    3.4813    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028    2.9643    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622    3.3968    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.8815    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    1.9603    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.4364    2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0459    3.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.4160    3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.4861    4.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7256    4.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -2.7914    4.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.8949    3.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.1553    3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.1549    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.9867    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.7639    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3940    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.6862    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.7356    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -2.5481   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.2738   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.2318    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.3476   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.3356   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.0111   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0080    1.6446   -3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    1.3114   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5283    0.2177   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2332    1.6619   -2.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1973    1.5481    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034    2.0410    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    4.3239    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6734   -2.1691    4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3134    2.4122   -3.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102017012D          

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M  END
> <DATABASE_ID>
HMDB0134304

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-

> <INCHI_KEY>
AQVZAGJIDKQXLL-ZHZULCJRSA-N

> <FORMULA>
C56H42O10

> <MOLECULAR_WEIGHT>
874.942

> <EXACT_MASS>
874.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
91.2701001082876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
11.683832280666666

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.157836106002357

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.740774720315773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890256338521497

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
251.2457000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0134304
     RDKit          3D
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-d...
108118  0  0  0  0  0  0  0  0999 V2000
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  -10.5874   -2.1280   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2592    0.8312    3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197    1.7561    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       3.546  -1.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.509   0.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.316  -3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.316  -0.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.189   2.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.365  -0.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.150   3.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.856  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.856  -0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.724   2.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.900   0.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.626   2.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.643   3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.572   3.842   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.562   4.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.591   9.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.018   8.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.271  10.824   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.338  10.270   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117   4.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.069   4.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.117   1.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.089   1.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.508   8.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.841   6.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.175   8.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.203  -1.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.869  -3.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.031   2.838   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.087   2.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.626  -1.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.580   1.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.447   8.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.595   0.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.508   6.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.807  11.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.613   2.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.841   9.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.175   6.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.203  -2.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.043   3.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.623   2.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.869  -0.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.061   1.694   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.099   3.615   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.536  -2.605   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.507   4.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.071  -0.589   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.174   6.155   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.869   1.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.013   4.623   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.536  -1.065   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.568   2.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.166  -1.835   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.767   6.781   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.115   2.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.414  12.853   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.879   2.355   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.389  10.772   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.664   7.666   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.167  -3.913   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.584   0.940   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.639   0.538   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.639   3.615   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.071  -3.081   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.737   5.637   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0       6.945   5.336   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.850   5.429   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7   12   13                                                       
CONECT    8    3   31                                                       
CONECT    9    4   31                                                       
CONECT   10    5   32                                                       
CONECT   11    6   32                                                       
CONECT   12    7   34                                                       
CONECT   13    7   37                                                       
CONECT   14   20   30   67                                                  
CONECT   15   21   30                                                       
CONECT   16   18   33                                                       
CONECT   17   19   33                                                       
CONECT   18   16   36                                                       
CONECT   19   17   36                                                       
CONECT   20   14   41   68                                                  
CONECT   21   15   45                                                       
CONECT   22   30   42                                                       
CONECT   23   34   37                                                       
CONECT   24   35   38                                                       
CONECT   25   35   39                                                       
CONECT   26   38   39                                                       
CONECT   27   40   43                                                       
CONECT   28   40   46                                                       
CONECT   29   44   47                                                       
CONECT   30   14   15   22                                                  
CONECT   31    8    9   54                                                  
CONECT   32   10   11   56                                                  
CONECT   33   16   17   55                                                  
CONECT   34   12   23   48                                                  
CONECT   35   24   25   49                                                  
CONECT   36   18   19   57                                                  
CONECT   37   13   23   58                                                  
CONECT   38   24   26   59                                                  
CONECT   39   25   26   60                                                  
CONECT   40   27   28   61                                                  
CONECT   41   20   51   53                                                  
CONECT   42   22   45   50                                                  
CONECT   43   27   50   52                                                  
CONECT   44   29   53   62                                                  
CONECT   45   21   42   64                                                  
CONECT   46   28   52   65                                                  
CONECT   47   29   51   66                                                  
CONECT   48   34   52   54                                                  
CONECT   49   35   51   55                                                  
CONECT   50   42   43   56                                                  
CONECT   51   41   47   49                                                  
CONECT   52   43   46   48                                                  
CONECT   53   41   44   63                                                  
CONECT   54   31   48   65                                                  
CONECT   55   33   49   66                                                  
CONECT   56   32   50   64                                                  
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   44                                                            
CONECT   63   53                                                            
CONECT   64   45   56                                                       
CONECT   65   46   54                                                       
CONECT   66   47   55                                                       
CONECT   67   14                                                            
CONECT   68   20                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

COMPND    HMDB0134304
HETATM    1  O1  UNL     1      11.316   3.481   0.215  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.203   2.964   0.860  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.962   3.397   0.446  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.865   2.881   1.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.913   1.960   2.123  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.722   1.436   2.790  1.00  0.00           C  
HETATM    7  O2  UNL     1       6.845   0.046   3.158  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.522  -0.416   3.353  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.054  -1.486   4.074  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.672  -1.726   4.110  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.181  -2.791   4.827  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.781  -0.895   3.426  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.432  -1.155   3.501  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.274   0.155   2.715  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.460   0.987   1.883  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.466   0.764   1.114  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.707  -0.394   0.693  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.161  -1.686   0.678  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.389  -2.736   0.334  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.948  -2.548  -0.035  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.451  -1.274  -0.037  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.638  -0.232   0.319  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.903  -1.348  -0.436  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.248  -0.336  -1.432  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.457   0.011  -2.496  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.803   0.987  -3.403  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.945   1.266  -4.442  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.008   1.645  -3.224  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.836   1.311  -2.144  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.458   0.336  -1.267  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.528   0.218  -0.230  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.089   0.820   1.051  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.454   0.177   2.240  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.065   0.670   3.458  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.303   1.817   3.541  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.945   2.447   2.365  1.00  0.00           C  
HETATM   37  O6  UNL     1      -3.179   3.601   2.400  1.00  0.00           O  
HETATM   38  C32 UNL     1      -4.334   1.955   1.130  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.662   1.039  -0.781  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.761   0.176  -1.282  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.637  -0.499  -2.472  1.00  0.00           C  
HETATM   42  C36 UNL     1      -8.624  -1.330  -2.966  1.00  0.00           C  
HETATM   43  C37 UNL     1      -9.784  -1.483  -2.225  1.00  0.00           C  
HETATM   44  C38 UNL     1      -9.931  -0.826  -1.045  1.00  0.00           C  
HETATM   45  C39 UNL     1      -8.918   0.017  -0.554  1.00  0.00           C  
HETATM   46  O7  UNL     1      -6.085   1.847  -1.778  1.00  0.00           O  
HETATM   47  C40 UNL     1      -3.079  -2.770  -0.799  1.00  0.00           C  
HETATM   48  C41 UNL     1      -3.345  -3.044  -2.227  1.00  0.00           C  
HETATM   49  C42 UNL     1      -4.666  -3.225  -2.602  1.00  0.00           C  
HETATM   50  C43 UNL     1      -5.002  -3.488  -3.909  1.00  0.00           C  
HETATM   51  C44 UNL     1      -4.024  -3.578  -4.881  1.00  0.00           C  
HETATM   52  C45 UNL     1      -2.713  -3.395  -4.480  1.00  0.00           C  
HETATM   53  C46 UNL     1      -2.372  -3.132  -3.177  1.00  0.00           C  
HETATM   54  O8  UNL     1      -1.914  -3.467  -0.425  1.00  0.00           O  
HETATM   55  C47 UNL     1       4.655   0.401   2.677  1.00  0.00           C  
HETATM   56  C48 UNL     1       5.461   1.477   1.987  1.00  0.00           C  
HETATM   57  C49 UNL     1       5.688   1.096   0.587  1.00  0.00           C  
HETATM   58  C50 UNL     1       6.726   0.274   0.241  1.00  0.00           C  
HETATM   59  C51 UNL     1       6.957  -0.100  -1.095  1.00  0.00           C  
HETATM   60  O9  UNL     1       8.029  -0.938  -1.385  1.00  0.00           O  
HETATM   61  C52 UNL     1       6.114   0.377  -2.073  1.00  0.00           C  
HETATM   62  C53 UNL     1       5.067   1.199  -1.769  1.00  0.00           C  
HETATM   63  O10 UNL     1       4.233   1.662  -2.794  1.00  0.00           O  
HETATM   64  C54 UNL     1       4.863   1.550  -0.446  1.00  0.00           C  
HETATM   65  C55 UNL     1       9.197   1.548   2.511  1.00  0.00           C  
HETATM   66  C56 UNL     1      10.303   2.041   1.892  1.00  0.00           C  
HETATM   67  H1  UNL     1      11.717   4.324   0.604  1.00  0.00           H  
HETATM   68  H2  UNL     1       8.847   4.111  -0.352  1.00  0.00           H  
HETATM   69  H3  UNL     1       6.852   3.204   0.803  1.00  0.00           H  
HETATM   70  H4  UNL     1       6.580   1.988   3.771  1.00  0.00           H  
HETATM   71  H5  UNL     1       5.673  -2.169   4.625  1.00  0.00           H  
HETATM   72  H6  UNL     1       2.256  -3.089   4.930  1.00  0.00           H  
HETATM   73  H7  UNL     1       0.959  -1.869   3.987  1.00  0.00           H  
HETATM   74  H8  UNL     1       2.805   2.091   1.954  1.00  0.00           H  
HETATM   75  H9  UNL     1       1.054   1.714   0.604  1.00  0.00           H  
HETATM   76  H10 UNL     1       2.194  -1.867   0.936  1.00  0.00           H  
HETATM   77  H11 UNL     1       0.777  -3.774   0.331  1.00  0.00           H  
HETATM   78  H12 UNL     1      -1.046   0.776   0.314  1.00  0.00           H  
HETATM   79  H13 UNL     1      -3.461  -1.129   0.528  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.509  -0.486  -2.641  1.00  0.00           H  
HETATM   81  H15 UNL     1      -1.233   1.979  -4.307  1.00  0.00           H  
HETATM   82  H16 UNL     1      -4.313   2.412  -3.912  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.835  -0.844  -0.101  1.00  0.00           H  
HETATM   84  H18 UNL     1      -6.048  -0.718   2.195  1.00  0.00           H  
HETATM   85  H19 UNL     1      -5.359   0.157   4.346  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.991   2.219   4.501  1.00  0.00           H  
HETATM   87  H21 UNL     1      -2.860   4.007   3.266  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.043   2.465   0.200  1.00  0.00           H  
HETATM   89  H23 UNL     1      -7.061   1.734   0.004  1.00  0.00           H  
HETATM   90  H24 UNL     1      -6.723  -0.371  -3.045  1.00  0.00           H  
HETATM   91  H25 UNL     1      -8.536  -1.864  -3.899  1.00  0.00           H  
HETATM   92  H26 UNL     1     -10.587  -2.128  -2.573  1.00  0.00           H  
HETATM   93  H27 UNL     1     -10.846  -0.953  -0.472  1.00  0.00           H  
HETATM   94  H28 UNL     1      -9.022   0.546   0.383  1.00  0.00           H  
HETATM   95  H29 UNL     1      -3.910  -3.256  -0.193  1.00  0.00           H  
HETATM   96  H30 UNL     1      -5.489  -3.170  -1.901  1.00  0.00           H  
HETATM   97  H31 UNL     1      -6.032  -3.636  -4.233  1.00  0.00           H  
HETATM   98  H32 UNL     1      -4.284  -3.780  -5.903  1.00  0.00           H  
HETATM   99  H33 UNL     1      -1.909  -3.457  -5.202  1.00  0.00           H  
HETATM  100  H34 UNL     1      -1.320  -2.994  -2.914  1.00  0.00           H  
HETATM  101  H35 UNL     1       4.918   2.443   2.085  1.00  0.00           H  
HETATM  102  H36 UNL     1       7.431  -0.139   0.967  1.00  0.00           H  
HETATM  103  H37 UNL     1       8.918  -0.474  -1.587  1.00  0.00           H  
HETATM  104  H38 UNL     1       6.302   0.081  -3.110  1.00  0.00           H  
HETATM  105  H39 UNL     1       4.392   1.402  -3.739  1.00  0.00           H  
HETATM  106  H40 UNL     1       4.054   2.187  -0.197  1.00  0.00           H  
HETATM  107  H41 UNL     1       9.259   0.831   3.312  1.00  0.00           H  
HETATM  108  H42 UNL     1      11.320   1.756   2.155  1.00  0.00           H  
CONECT    1    2   67
CONECT    2    3    3   66
CONECT    3    4   68
CONECT    4    5    5   69
CONECT    5    6   65
CONECT    6    7   56   70
CONECT    7    8
CONECT    8    9    9   55
CONECT    9   10   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   13   14
CONECT   13   73
CONECT   14   15   55   55
CONECT   15   16   16   74
CONECT   16   17   75
CONECT   17   18   18   22
CONECT   18   19   76
CONECT   19   20   20   77
CONECT   20   21   54
CONECT   21   22   22   23
CONECT   22   78
CONECT   23   24   47   79
CONECT   24   25   25   30
CONECT   25   26   80
CONECT   26   27   28   28
CONECT   27   81
CONECT   28   29   82
CONECT   29   30   30   46
CONECT   30   31
CONECT   31   32   39   83
CONECT   32   33   33   38
CONECT   33   34   84
CONECT   34   35   35   85
CONECT   35   36   86
CONECT   36   37   38   38
CONECT   37   87
CONECT   38   88
CONECT   39   40   46   89
CONECT   40   41   41   45
CONECT   41   42   90
CONECT   42   43   43   91
CONECT   43   44   92
CONECT   44   45   45   93
CONECT   45   94
CONECT   47   48   54   95
CONECT   48   49   49   53
CONECT   49   50   96
CONECT   50   51   51   97
CONECT   51   52   98
CONECT   52   53   53   99
CONECT   53  100
CONECT   55   56
CONECT   56   57  101
CONECT   57   58   58   64
CONECT   58   59  102
CONECT   59   60   61   61
CONECT   60  103
CONECT   61   62  104
CONECT   62   63   64   64
CONECT   63  105
CONECT   64  106
CONECT   65   66   66  107
CONECT   66  108
END

HMDB0134304
     RDKit          3D
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-d...
108118  0  0  0  0  0  0  0  0999 V2000
   11.3163    3.4813    0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028    2.9643    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622    3.3968    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.8815    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    1.9603    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.4364    2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0459    3.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.4160    3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.4861    4.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.7256    4.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -2.7914    4.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.8949    3.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.1553    3.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.1549    2.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.9867    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.7639    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -0.3940    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.6862    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.7356    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -2.5481   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.2738   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.2318    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.3476   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.3356   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.0111   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.9866   -3.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    1.2660   -4.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080    1.6446   -3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    1.3114   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578    0.3362   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283    0.2177   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    0.8200    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    0.1765    2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.6700    3.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    1.8166    3.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    2.4467    2.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    3.6011    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338    1.9554    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618    1.0393   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612    0.1759   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -0.4993   -2.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6241   -1.3299   -2.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7842   -1.4832   -2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9314   -0.8259   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9175    0.0173   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852    1.8470   -1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -2.7702   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -3.0445   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -3.2250   -2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -3.4877   -3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -3.5782   -4.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.3948   -4.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -3.1321   -3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -3.4666   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    0.4013    2.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615    1.4769    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.0955    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262    0.2745    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573   -0.0995   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0293   -0.9380   -1.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    0.3774   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.1987   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    1.6619   -2.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    1.5500   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973    1.5481    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034    2.0410    1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    4.3239    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8469    4.1114   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    3.2037    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.9879    3.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.1691    4.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -3.0889    4.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -1.8693    3.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    2.0907    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.7136    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.8670    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -3.7738    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.7759    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -1.1287    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.4863   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    1.9791   -4.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    2.4122   -3.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -0.8443   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482   -0.7176    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.1570    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    2.2186    4.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    4.0072    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    2.4647    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    1.7337    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7231   -0.3707   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5362   -1.8637   -3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5874   -2.1280   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8457   -0.9526   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0225    0.5459    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -3.2556   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -3.1700   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324   -3.6359   -4.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -3.7805   -5.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -3.4573   -5.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.9938   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    2.4432    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309   -0.1388    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180   -0.4741   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    0.0806   -3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    1.4023   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.1873   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    0.8312    3.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197    1.7561    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₀

Average Molecular Weight

874.942

Monoisotopic Molecular Weight

874.277797552

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-

InChI Key

AQVZAGJIDKQXLL-ZHZULCJRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
1-phenylcoumaran
Stilbene
Benzofuran
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0134304)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.62	ALOGPS
logP	11.68	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	251.25 m³·mol⁻¹	ChemAxon
Polarizability	91.27 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	288.913	31661259
AllCCS	[M-H]-	222.927	31661259
DeepCCS	[M+H]+	270.735	30932474
DeepCCS	[M-H]-	268.84	30932474
DeepCCS	[M-2H]-	302.854	30932474
DeepCCS	[M+Na]+	276.794	30932474
AllCCS	[M+H]+	288.9	32859911
AllCCS	[M+H-H2O]+	288.8	32859911
AllCCS	[M+NH4]+	289.0	32859911
AllCCS	[M+Na]+	289.0	32859911
AllCCS	[M-H]-	222.9	32859911
AllCCS	[M+Na-2H]-	226.5	32859911
AllCCS	[M+HCOO]-	230.5	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.	5.56 minutes	32390414
Predicted by Siyang on May 30, 2022	24.166 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3875.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	345.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	363.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	780.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1636.3 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	1177.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2574.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1027.2 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	2523.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	827.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	655.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	200.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	65.6 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	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol	[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1	11482.3	Standard polar	33892256
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol	[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1	5270.6	Standard non polar	33892256
3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol	[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1	8602.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 10V, Positive-QTOF	splash10-004i-0003130390-a0e78ea3bc7cf70e5dce	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 20V, Positive-QTOF	splash10-0bta-0719162360-75ad24bf1361d3c14a14	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 40V, Positive-QTOF	splash10-0adi-1950222510-758c95525d8cc8696cf8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 10V, Negative-QTOF	splash10-00di-0000000090-8ba7b364ed09ffaadf2d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 20V, Negative-QTOF	splash10-00di-1001010190-527bf0ed371742be4a18	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 40V, Negative-QTOF	splash10-00ov-7010000790-f69da66d5405a2743adf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 10V, Negative-QTOF	splash10-00di-0000000090-4ecf91868c71cb55a2dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 20V, Negative-QTOF	splash10-00di-0000001190-5126052a2f2f181f4889	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 40V, Negative-QTOF	splash10-01dm-4310104590-0a2eb0070348a8d55e97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 10V, Positive-QTOF	splash10-004i-0000000190-eeff5db8a24c995d1f61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 20V, Positive-QTOF	splash10-004i-1000100290-8beae8c54a551d72b3de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol 40V, Positive-QTOF	splash10-00ou-9600006770-d8cac2db7c45297a1b45	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091315

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (HMDB0134304)

MOL for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D MOL for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D SDF for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D-SDF for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

PDB for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D PDB for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

SMILES for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

INCHI for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

Structure for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D Structure for HMDB0134304 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra