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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-18 04:25:43 UTC

Update Date

2021-09-14 14:58:25 UTC

HMDB ID

HMDB0134473

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Description

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

Structure

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


  Mrv1652303102017012D          

 69 79  0  0  0  0            999 V2000
   10.5281    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0432    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3721    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3275    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0731    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5036    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6862    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4411   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2412   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5146    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8051    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5353   -3.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -2.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1936    1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -4.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -1.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    4.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    2.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 10  2  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 19  2  0  0  0  0
 30  5  2  0  0  0  0
 30  6  1  0  0  0  0
 31 12  2  0  0  0  0
 31 13  1  0  0  0  0
 32  7  1  0  0  0  0
 32 20  2  0  0  0  0
 33 11  1  0  0  0  0
 33 21  2  0  0  0  0
 34 14  1  0  0  0  0
 34 24  2  0  0  0  0
 35 22  2  0  0  0  0
 35 23  1  0  0  0  0
 36 15  2  0  0  0  0
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 38 22  1  0  0  0  0
 38 25  2  0  0  0  0
 39 23  2  0  0  0  0
 39 25  1  0  0  0  0
 40 21  1  0  0  0  0
 40 27  2  0  0  0  0
 41 26  2  0  0  0  0
 41 28  1  0  0  0  0
 42 19  1  0  0  0  0
 43 26  1  0  0  0  0
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 46 18  1  0  0  0  0
 46 42  2  0  0  0  0
 47 27  1  0  0  0  0
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 49 33  1  0  0  0  0
 49 47  2  0  0  0  0
 50 32  1  0  0  0  0
 50 49  1  0  0  0  0
 51 35  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  1  0  0  0  0
 53 43  2  0  0  0  0
 53 48  1  0  0  0  0
 53 51  1  0  0  0  0
 54 30  1  0  0  0  0
 54 50  1  0  0  0  0
 55 31  1  0  0  0  0
 55 51  1  0  0  0  0
 56 34  1  0  0  0  0
 56 52  1  0  0  0  0
 57 36  1  0  0  0  0
 58 37  1  0  0  0  0
 59 38  1  0  0  0  0
 60 39  1  0  0  0  0
 61 40  1  0  0  0  0
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 63 44  1  0  0  0  0
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 65 56  1  0  0  0  0
 66 47  1  0  0  0  0
 66 54  1  0  0  0  0
 67 48  1  0  0  0  0
 67 55  1  0  0  0  0
 68  9  1  0  0  0  0
 69 11  1  0  0  0  0
M  END

HMDB0134473
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
109119  0  0  0  0  0  0  0  0999 V2000
   -8.5240   -0.3386    4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    0.1320    4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    0.9511    3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    1.4088    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    1.0687    2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    1.5029    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    2.8046    1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    2.8300    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    3.9254   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    3.7306   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    4.8455   -2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.4789   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    1.3930   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.0599   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.2577   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    0.1624   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.3170   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.1194   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2105   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.0436   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.1372   -2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.4706   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.5588   -4.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -0.7243   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.6297   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.3003   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.2893    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0883    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1322    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5585   -0.9791   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1575    1.5186    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    4.9224   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
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 67109  1  0
M  END


  Mrv1652303102017012D          

 69 79  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0134473

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9-

> <INCHI_KEY>
IDHBEKAJEYQYPX-LUAWRHEFSA-N

> <FORMULA>
C56H42O11

> <MOLECULAR_WEIGHT>
890.941

> <EXACT_MASS>
890.272712172

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
92.36482779334894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
11.380266958999997

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.017512255338062

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.621347563045731

> <JCHEM_PKA_STRONGEST_BASIC>
-5.484916407762623

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
253.2266000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0134473
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
109119  0  0  0  0  0  0  0  0999 V2000
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    2.6431   -1.7325   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.4466   -3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5990    0.0794    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9687   -0.8594    5.4223 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      19.652   6.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.026   7.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.747   5.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.132   2.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.495   8.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.216   5.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.812   3.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.988   1.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.696   3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.731   1.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.848   4.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.807   2.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.807  -0.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.868  -5.027   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.347   2.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.347  -0.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.963  -6.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.570  -0.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.078   1.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.203   3.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.968   6.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.963  -2.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.426  -1.924   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.710  -3.459   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.981  -4.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.540   0.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.536   8.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.207   2.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.485   2.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.589   6.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.037   1.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.348   4.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.214   5.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.242  -3.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.932  -1.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.117   1.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.523   1.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.690  -4.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.050  -3.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.129   8.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.540   1.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.917  -0.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.207  -0.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.431  -6.111   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.805  -4.705   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.163  -0.909   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.781   8.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.873   1.877   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.621   6.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.027   5.843   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.408  -0.139   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.671  -0.909   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.873   0.337   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.058   6.988   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.503   1.107   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.147  -2.374   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.766   1.255   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.379   0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.866  -5.931   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.531  -4.091   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.883   9.185   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.828   3.209   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.401  -7.805   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.005  -5.195   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.687  -2.374   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.288   8.322   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.408   2.353   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      11.731   2.090   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.060   5.247   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   30                                                       
CONECT    6    3   30                                                       
CONECT    7    4   32                                                       
CONECT    8    4   37                                                       
CONECT    9   11   29   68                                                  
CONECT   10   18   29                                                       
CONECT   11    9   33   69                                                  
CONECT   12   15   31                                                       
CONECT   13   16   31                                                       
CONECT   14   17   34                                                       
CONECT   15   12   36                                                       
CONECT   16   13   36                                                       
CONECT   17   14   44                                                       
CONECT   18   10   46                                                       
CONECT   19   29   42                                                       
CONECT   20   32   37                                                       
CONECT   21   33   40                                                       
CONECT   22   35   38                                                       
CONECT   23   35   39                                                       
CONECT   24   34   45                                                       
CONECT   25   38   39                                                       
CONECT   26   41   43                                                       
CONECT   27   40   47                                                       
CONECT   28   41   48                                                       
CONECT   29    9   10   19                                                  
CONECT   30    5    6   54                                                  
CONECT   31   12   13   55                                                  
CONECT   32    7   20   50                                                  
CONECT   33   11   21   49                                                  
CONECT   34   14   24   56                                                  
CONECT   35   22   23   51                                                  
CONECT   36   15   16   57                                                  
CONECT   37    8   20   58                                                  
CONECT   38   22   25   59                                                  
CONECT   39   23   25   60                                                  
CONECT   40   21   27   61                                                  
CONECT   41   26   28   62                                                  
CONECT   42   19   46   52                                                  
CONECT   43   26   52   53                                                  
CONECT   44   17   45   63                                                  
CONECT   45   24   44   64                                                  
CONECT   46   18   42   65                                                  
CONECT   47   27   49   66                                                  
CONECT   48   28   53   67                                                  
CONECT   49   33   47   50                                                  
CONECT   50   32   49   54                                                  
CONECT   51   35   53   55                                                  
CONECT   52   42   43   56                                                  
CONECT   53   43   48   51                                                  
CONECT   54   30   50   66                                                  
CONECT   55   31   51   67                                                  
CONECT   56   34   52   65                                                  
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   44                                                            
CONECT   64   45                                                            
CONECT   65   46   56                                                       
CONECT   66   47   54                                                       
CONECT   67   48   55                                                       
CONECT   68    9                                                            
CONECT   69   11                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  158    0
END

COMPND    HMDB0134473
HETATM    1  O1  UNL     1      -8.524  -0.339   4.942  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.426   0.132   4.207  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.592   0.951   3.111  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.505   1.409   2.394  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.210   1.069   2.739  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.002   1.503   2.015  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.088   2.805   1.526  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.568   2.830   0.244  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.358   3.925  -0.613  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.828   3.731  -1.859  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.632   4.846  -2.684  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.482   2.479  -2.319  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.684   1.393  -1.482  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.330   0.060  -1.947  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.864  -0.258  -1.835  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.151   0.162  -1.027  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.481  -0.317  -1.116  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.458   0.119  -0.150  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.729   0.211  -0.095  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.863  -0.044  -0.936  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.816  -0.137  -2.298  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.930  -0.471  -3.030  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.839  -0.559  -4.414  1.00  0.00           O  
HETATM   24  C20 UNL     1       7.140  -0.724  -2.445  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.205  -0.630  -1.045  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.104  -0.300  -0.317  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.522  -0.289   1.135  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.330   1.088   1.665  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.664   2.132   0.819  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.529   3.433   1.251  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.062   3.712   2.522  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.732   2.647   3.354  1.00  0.00           C  
HETATM   33  O5  UNL     1       5.256   2.943   4.647  1.00  0.00           O  
HETATM   34  C29 UNL     1       5.866   1.347   2.927  1.00  0.00           C  
HETATM   35  C30 UNL     1       7.987  -0.538   1.079  1.00  0.00           C  
HETATM   36  C31 UNL     1       8.508  -1.532   2.033  1.00  0.00           C  
HETATM   37  C32 UNL     1       7.806  -1.924   3.125  1.00  0.00           C  
HETATM   38  C33 UNL     1       8.317  -2.881   4.013  1.00  0.00           C  
HETATM   39  C34 UNL     1       9.555  -3.431   3.767  1.00  0.00           C  
HETATM   40  C35 UNL     1      10.276  -3.036   2.656  1.00  0.00           C  
HETATM   41  C36 UNL     1       9.764  -2.087   1.782  1.00  0.00           C  
HETATM   42  O6  UNL     1       8.330  -0.845  -0.239  1.00  0.00           O  
HETATM   43  C37 UNL     1       1.665  -1.257  -2.095  1.00  0.00           C  
HETATM   44  C38 UNL     1       0.652  -1.689  -2.918  1.00  0.00           C  
HETATM   45  C39 UNL     1      -0.628  -1.197  -2.803  1.00  0.00           C  
HETATM   46  O7  UNL     1      -1.819  -1.463  -3.504  1.00  0.00           O  
HETATM   47  C40 UNL     1      -2.566  -0.224  -3.399  1.00  0.00           C  
HETATM   48  C41 UNL     1      -3.970  -0.452  -3.786  1.00  0.00           C  
HETATM   49  C42 UNL     1      -4.604   0.511  -4.559  1.00  0.00           C  
HETATM   50  C43 UNL     1      -5.903   0.382  -4.995  1.00  0.00           C  
HETATM   51  C44 UNL     1      -6.604  -0.760  -4.645  1.00  0.00           C  
HETATM   52  O8  UNL     1      -7.912  -0.914  -5.073  1.00  0.00           O  
HETATM   53  C45 UNL     1      -5.966  -1.717  -3.874  1.00  0.00           C  
HETATM   54  O9  UNL     1      -6.664  -2.865  -3.520  1.00  0.00           O  
HETATM   55  C46 UNL     1      -4.664  -1.566  -3.449  1.00  0.00           C  
HETATM   56  C47 UNL     1      -3.219   1.581  -0.224  1.00  0.00           C  
HETATM   57  C48 UNL     1      -3.541   0.642   0.913  1.00  0.00           C  
HETATM   58  C49 UNL     1      -4.536  -0.371   0.528  1.00  0.00           C  
HETATM   59  C50 UNL     1      -4.318  -1.731   0.781  1.00  0.00           C  
HETATM   60  C51 UNL     1      -5.165  -2.707   0.358  1.00  0.00           C  
HETATM   61  O10 UNL     1      -4.943  -4.070   0.613  1.00  0.00           O  
HETATM   62  C52 UNL     1      -6.278  -2.326  -0.344  1.00  0.00           C  
HETATM   63  C53 UNL     1      -6.558  -0.979  -0.629  1.00  0.00           C  
HETATM   64  O11 UNL     1      -7.659  -0.718  -1.325  1.00  0.00           O  
HETATM   65  C54 UNL     1      -5.667  -0.035  -0.176  1.00  0.00           C  
HETATM   66  C55 UNL     1      -5.040   0.244   3.842  1.00  0.00           C  
HETATM   67  C56 UNL     1      -6.136  -0.210   4.557  1.00  0.00           C  
HETATM   68  H1  UNL     1      -8.342  -0.929   5.726  1.00  0.00           H  
HETATM   69  H2  UNL     1      -8.596   1.222   2.835  1.00  0.00           H  
HETATM   70  H3  UNL     1      -6.660   2.060   1.545  1.00  0.00           H  
HETATM   71  H4  UNL     1      -3.158   1.519   2.779  1.00  0.00           H  
HETATM   72  H5  UNL     1      -3.615   4.922  -0.290  1.00  0.00           H  
HETATM   73  H6  UNL     1      -1.709   5.307  -2.594  1.00  0.00           H  
HETATM   74  H7  UNL     1      -2.063   2.352  -3.304  1.00  0.00           H  
HETATM   75  H8  UNL     1      -2.827  -0.733  -1.344  1.00  0.00           H  
HETATM   76  H9  UNL     1      -0.048   0.923  -0.256  1.00  0.00           H  
HETATM   77  H10 UNL     1       1.939   0.460   0.826  1.00  0.00           H  
HETATM   78  H11 UNL     1       4.050   0.638   0.931  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.878   0.106  -2.833  1.00  0.00           H  
HETATM   80  H13 UNL     1       5.588  -1.477  -4.779  1.00  0.00           H  
HETATM   81  H14 UNL     1       8.021  -0.988  -3.004  1.00  0.00           H  
HETATM   82  H15 UNL     1       5.926  -1.043   1.692  1.00  0.00           H  
HETATM   83  H16 UNL     1       7.037   1.940  -0.199  1.00  0.00           H  
HETATM   84  H17 UNL     1       6.787   4.274   0.597  1.00  0.00           H  
HETATM   85  H18 UNL     1       5.964   4.745   2.839  1.00  0.00           H  
HETATM   86  H19 UNL     1       5.942   3.023   5.376  1.00  0.00           H  
HETATM   87  H20 UNL     1       5.604   0.517   3.581  1.00  0.00           H  
HETATM   88  H21 UNL     1       8.576   0.412   1.314  1.00  0.00           H  
HETATM   89  H22 UNL     1       6.847  -1.505   3.342  1.00  0.00           H  
HETATM   90  H23 UNL     1       7.746  -3.185   4.878  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.981  -4.183   4.448  1.00  0.00           H  
HETATM   92  H25 UNL     1      11.260  -3.462   2.445  1.00  0.00           H  
HETATM   93  H26 UNL     1      10.354  -1.796   0.916  1.00  0.00           H  
HETATM   94  H27 UNL     1       2.643  -1.732  -2.218  1.00  0.00           H  
HETATM   95  H28 UNL     1       0.851  -2.447  -3.693  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.078   0.492  -4.060  1.00  0.00           H  
HETATM   97  H30 UNL     1      -4.056   1.402  -4.832  1.00  0.00           H  
HETATM   98  H31 UNL     1      -6.355   1.178  -5.605  1.00  0.00           H  
HETATM   99  H32 UNL     1      -8.363  -0.210  -5.630  1.00  0.00           H  
HETATM  100  H33 UNL     1      -7.621  -3.017  -3.808  1.00  0.00           H  
HETATM  101  H34 UNL     1      -4.169  -2.319  -2.841  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.599   0.079   1.181  1.00  0.00           H  
HETATM  103  H36 UNL     1      -3.419  -1.970   1.344  1.00  0.00           H  
HETATM  104  H37 UNL     1      -5.353  -4.402   1.481  1.00  0.00           H  
HETATM  105  H38 UNL     1      -6.965  -3.076  -0.693  1.00  0.00           H  
HETATM  106  H39 UNL     1      -8.167   0.111  -1.559  1.00  0.00           H  
HETATM  107  H40 UNL     1      -5.893   1.003  -0.411  1.00  0.00           H  
HETATM  108  H41 UNL     1      -4.052  -0.045   4.147  1.00  0.00           H  
HETATM  109  H42 UNL     1      -5.969  -0.859   5.422  1.00  0.00           H  
CONECT    1    2   68
CONECT    2    3    3   67
CONECT    3    4   69
CONECT    4    5    5   70
CONECT    5    6   66
CONECT    6    7   57   71
CONECT    7    8
CONECT    8    9    9   56
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   74
CONECT   13   14   56   56
CONECT   14   15   47   75
CONECT   15   16   16   45
CONECT   16   17   76
CONECT   17   18   43   43
CONECT   18   19   19   77
CONECT   19   20   78
CONECT   20   21   21   26
CONECT   21   22   79
CONECT   22   23   24   24
CONECT   23   80
CONECT   24   25   81
CONECT   25   26   26   42
CONECT   26   27
CONECT   27   28   35   82
CONECT   28   29   29   34
CONECT   29   30   83
CONECT   30   31   31   84
CONECT   31   32   85
CONECT   32   33   34   34
CONECT   33   86
CONECT   34   87
CONECT   35   36   42   88
CONECT   36   37   37   41
CONECT   37   38   89
CONECT   38   39   39   90
CONECT   39   40   91
CONECT   40   41   41   92
CONECT   41   93
CONECT   43   44   94
CONECT   44   45   45   95
CONECT   45   46
CONECT   46   47
CONECT   47   48   96
CONECT   48   49   49   55
CONECT   49   50   97
CONECT   50   51   51   98
CONECT   51   52   53
CONECT   52   99
CONECT   53   54   55   55
CONECT   54  100
CONECT   55  101
CONECT   56   57
CONECT   57   58  102
CONECT   58   59   59   65
CONECT   59   60  103
CONECT   60   61   62   62
CONECT   61  104
CONECT   62   63  105
CONECT   63   64   65   65
CONECT   64  106
CONECT   65  107
CONECT   66   67   67  108
CONECT   67  109
END

HMDB0134473
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
109119  0  0  0  0  0  0  0  0999 V2000
   -8.5240   -0.3386    4.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4260    0.1320    4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    0.9511    3.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049    1.4088    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    1.0687    2.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022    1.5029    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    2.8046    1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    2.8300    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    3.9254   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    3.7306   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    4.8455   -2.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    2.4789   -2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    1.3930   -1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.0599   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.2577   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    0.1624   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.3170   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.1194   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2105   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.0436   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.1372   -2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.4706   -3.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -0.5588   -4.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -0.7243   -2.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -0.6297   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.3003   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.2893    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0883    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.1322    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287    3.4331    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.7118    2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    2.6467    3.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    2.9426    4.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    1.3468    2.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.5377    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081   -1.5321    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -1.9239    3.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172   -2.8814    4.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -3.4308    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758   -3.0357    2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7636   -2.0875    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300   -0.8447   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.2571   -2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -1.6893   -2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.1971   -2.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -1.4631   -3.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.2245   -3.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -0.4521   -3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    0.5113   -4.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6044   -0.7595   -4.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9122   -0.9141   -5.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -1.7168   -3.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9811   -4.1831    4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598   -3.4619    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3539   -1.7961    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -1.7325   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511   -2.4466   -3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    0.4922   -4.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    1.4022   -4.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    1.1784   -5.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3633   -0.2105   -5.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6207   -3.0167   -3.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -2.3191   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.0794    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.9698    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -4.4016    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646   -3.0763   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675    0.1115   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933    1.0029   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -0.0448    4.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9687   -0.8594    5.4223 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

Not Available

Chemical Formula

C₅₆H₄₂O₁₁

Average Molecular Weight

890.941

Monoisotopic Molecular Weight

890.272712172

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9-

InChI Key

IDHBEKAJEYQYPX-LUAWRHEFSA-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
Coumaran
Benzofuran
Catechol
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0134473)

Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	7.26	ALOGPS
logP	11.38	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	253.23 m³·mol⁻¹	ChemAxon
Polarizability	92.36 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]+	290.248	31661259
AllCCS	[M-H]-	227.84	31661259
DeepCCS	[M+H]+	292.187	30932474
DeepCCS	[M-H]-	290.463	30932474
DeepCCS	[M-2H]-	324.498	30932474
DeepCCS	[M+Na]+	298.516	30932474
AllCCS	[M+H]+	290.2	32859911
AllCCS	[M+H-H2O]+	290.2	32859911
AllCCS	[M+NH4]+	290.3	32859911
AllCCS	[M+Na]+	290.3	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	231.5	32859911
AllCCS	[M+HCOO]-	235.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol	[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1	12230.8	Standard polar	33892256
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol	[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1	5339.0	Standard non polar	33892256
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol	[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1	9069.8	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 - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Positive-QTOF	splash10-0006-0103020390-a4db689a0e82020e6ceb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Positive-QTOF	splash10-0229-0817072490-f8a39f65ed28409e83f8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Positive-QTOF	splash10-00fs-1954002710-b33152cb2ff4f03d1295	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Negative-QTOF	splash10-000i-0000000090-7b4fc56c1fa6db9f5654	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Negative-QTOF	splash10-000i-1100000190-1a3f0883867003c8e298	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Negative-QTOF	splash10-06vi-4300000690-a7041b12d48bfd983262	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Negative-QTOF	splash10-000i-0000000090-df094d8dea9b6e23474d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Negative-QTOF	splash10-000i-0100001390-00c9d35821f45b3d274d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Negative-QTOF	splash10-0015-1200000390-bc00a0a7b5118df08397	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Positive-QTOF	splash10-0006-0000000390-0a2e813dd15d76dbec48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Positive-QTOF	splash10-0006-0000100390-8968973f25506ad838b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Positive-QTOF	splash10-002f-9400003750-30d765a677a7f76f4d5c	2021-09-22	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

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FooDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

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ChEBI ID

Not Available

Food Biomarker Ontology

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VMH ID

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MarkerDB ID

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Good Scents ID

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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 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (HMDB0134473)

MOL for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D MOL for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D SDF for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D-SDF for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

PDB for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D PDB for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

SMILES for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

INCHI for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

Structure for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D Structure for HMDB0134473 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra