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Record Information

Version

5.0

Status

Predicted

Creation Date

2017-09-18 04:22:59 UTC

Update Date

2021-09-14 14:58:28 UTC

HMDB ID

HMDB0134466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-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-[(z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-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-[(z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-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          

 70 80  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
    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
    5.7889    1.6802    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
    6.3523    2.2918    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
    3.1944   -3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    3.6153    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
    7.0731    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -1.8529    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
    0.5253   -2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.6862    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.5929    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
    7.2446    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.4261    4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.0667    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -2.5518    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4269    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -3.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    4.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -4.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -2.7675    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
    6.3409    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8028    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 28  6  1  0  0  0  0
 28  7  1  0  0  0  0
 28 16  2  0  0  0  0
 29  4  2  0  0  0  0
 29  5  1  0  0  0  0
 30  9  2  0  0  0  0
 30 10  1  0  0  0  0
 31  8  1  0  0  0  0
 31 17  2  0  0  0  0
 32 11  1  0  0  0  0
 32 22  2  0  0  0  0
 33 18  2  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 34 21  1  0  0  0  0
 35 12  2  0  0  0  0
 35 13  1  0  0  0  0
 36 18  1  0  0  0  0
 36 23  2  0  0  0  0
 37 19  2  0  0  0  0
 37 23  1  0  0  0  0
 38 20  1  0  0  0  0
 38 24  2  0  0  0  0
 39 21  2  0  0  0  0
 39 24  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  2  0  0  0  0
 41 25  2  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 43 25  1  0  0  0  0
 44 14  1  0  0  0  0
 45 22  1  0  0  0  0
 45 44  2  0  0  0  0
 46 15  1  0  0  0  0
 46 42  2  0  0  0  0
 47 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49 31  1  0  0  0  0
 49 47  2  0  0  0  0
 50 33  1  0  0  0  0
 50 49  1  0  0  0  0
 51 34  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 29  1  0  0  0  0
 54 50  1  0  0  0  0
 55 30  1  0  0  0  0
 55 51  1  0  0  0  0
 56 32  1  0  0  0  0
 56 52  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 40  1  0  0  0  0
 63 41  1  0  0  0  0
 64 44  1  0  0  0  0
 65 45  1  0  0  0  0
 66 46  1  0  0  0  0
 66 56  1  0  0  0  0
 67 47  1  0  0  0  0
 67 54  1  0  0  0  0
 68 48  1  0  0  0  0
 68 55  1  0  0  0  0
 69  6  1  0  0  0  0
 70  8  1  0  0  0  0
M  END

HMDB0134466
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
110120  0  0  0  0  0  0  0  0999 V2000
  -10.6378    3.2506   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    2.3662   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5314    1.7265    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002    0.8598    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.6353   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -0.2951    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.2433    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -0.9053    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.6208    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.1843    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -2.8999    3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.0305    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -1.3199    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.1399   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -1.0374   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.1148   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2347   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.8445   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.8194    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -0.3815    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.5615    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -2.7151    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.8746    1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -2.6908    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -1.5256    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.4171    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.6777   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    1.4624    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.8036    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    3.5930    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    4.9459    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.0380    3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    1.7069    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    1.1237    4.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9487    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -0.1221   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    0.5312   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    0.9598   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5855   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    1.7771   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    1.3713   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    0.7485   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -1.2106    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.3642   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.3147   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.1625   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -2.9642   -2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -2.2726   -2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -3.2093   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -4.2308   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -5.1271   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6179   -4.9681   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -5.8272   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9573   -3.9583   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2983   -3.8390   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -3.0933   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.7573    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    0.0753   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    1.5096   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722    2.3275    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    3.6949    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    4.4511    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    4.2776   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    3.5055   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    4.0759   -2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.1741   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5921    1.2711   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6362    2.1403   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020    4.2187   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.9136    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4466    0.3572    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -1.3327    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -1.7157    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -2.4456    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -2.4561    0.8782 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>
HMDB0134466

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC(O)=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/C56H42O12/c57-35-12-9-30(10-13-35)55-51(34-20-38(60)24-39(61)21-34)53-43(25-41(63)27-48(53)68-55)52-42-16-28(7-15-46(42)66-56(52)32-11-14-44(64)45(65)22-32)6-8-31-17-40(62)26-47-49(31)50(33-18-36(58)23-37(59)19-33)54(67-47)29-4-2-1-3-5-29/h1-27,50-52,54-65H/b8-6-

> <INCHI_KEY>
SIXFOKVXFVXGEE-VURMDHGXSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.94

> <EXACT_MASS>
906.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45079891607153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

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

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
11.076701637333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.9901946071565

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58785254259405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6715358162963385

> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

> <JCHEM_REFRACTIVITY>
255.20750000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-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

$$$$

HMDB0134466
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
110120  0  0  0  0  0  0  0  0999 V2000
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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      17.495   8.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.216   5.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.806   3.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.731   1.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.858   4.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.807   2.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.807  -0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.868  -5.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.347   2.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.347  -0.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.963  -6.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.570  -0.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.078   1.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.968   6.749   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.812   3.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.203   3.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.963  -2.748   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.426  -1.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.710  -3.459   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.988   1.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.981  -4.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.540   0.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.536   8.907   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.207   2.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.485   2.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.589   6.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.037   1.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.214   5.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.242  -3.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.348   4.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.932  -1.604   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.117   1.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.132   2.355   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
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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      -4.763   1.289   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.597   1.879   0.000  0.00  0.00           O+0
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HETATM   60  O   UNK     0       2.894  -5.915   0.000  0.00  0.00           O+0
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HETATM   63  O   UNK     0       7.683   3.398   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.461  -7.812   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.021  -5.166   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.687  -2.374   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.288   8.322   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.408   2.353   0.000  0.00  0.00           O+0
HETATM   69  H   UNK     0      11.836   1.992   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.067   5.232   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   29                                                       
CONECT    5    3   29                                                       
CONECT    6    8   28   69                                                  
CONECT    7   15   28                                                       
CONECT    8    6   31   70                                                  
CONECT    9   12   30                                                       
CONECT   10   13   30                                                       
CONECT   11   14   32                                                       
CONECT   12    9   35                                                       
CONECT   13   10   35                                                       
CONECT   14   11   44                                                       
CONECT   15    7   46                                                       
CONECT   16   28   42                                                       
CONECT   17   31   40                                                       
CONECT   18   33   36                                                       
CONECT   19   33   37                                                       
CONECT   20   34   38                                                       
CONECT   21   34   39                                                       
CONECT   22   32   45                                                       
CONECT   23   36   37                                                       
CONECT   24   38   39                                                       
CONECT   25   41   43                                                       
CONECT   26   40   47                                                       
CONECT   27   41   48                                                       
CONECT   28    6    7   16                                                  
CONECT   29    4    5   54                                                  
CONECT   30    9   10   55                                                  
CONECT   31    8   17   49                                                  
CONECT   32   11   22   56                                                  
CONECT   33   18   19   50                                                  
CONECT   34   20   21   51                                                  
CONECT   35   12   13   57                                                  
CONECT   36   18   23   58                                                  
CONECT   37   19   23   59                                                  
CONECT   38   20   24   60                                                  
CONECT   39   21   24   61                                                  
CONECT   40   17   26   62                                                  
CONECT   41   25   27   63                                                  
CONECT   42   16   46   52                                                  
CONECT   43   25   52   53                                                  
CONECT   44   14   45   64                                                  
CONECT   45   22   44   65                                                  
CONECT   46   15   42   66                                                  
CONECT   47   26   49   67                                                  
CONECT   48   27   53   68                                                  
CONECT   49   31   47   50                                                  
CONECT   50   33   49   54                                                  
CONECT   51   34   53   55                                                  
CONECT   52   42   43   56                                                  
CONECT   53   43   48   51                                                  
CONECT   54   29   50   67                                                  
CONECT   55   30   51   68                                                  
CONECT   56   32   52   66                                                  
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46   56                                                       
CONECT   67   47   54                                                       
CONECT   68   48   55                                                       
CONECT   69    6                                                            
CONECT   70    8                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  160    0
END

COMPND    HMDB0134466
HETATM    1  O1  UNL     1     -10.638   3.251  -0.873  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.603   2.366  -0.557  1.00  0.00           C  
HETATM    3  C2  UNL     1      -9.531   1.727   0.659  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.500   0.860   0.945  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.526   0.635  -0.012  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.447  -0.295   0.287  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.000  -0.243   1.651  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.749  -0.905   1.643  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.081  -1.621   2.610  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.855  -2.184   2.360  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.219  -2.900   3.372  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.288  -2.030   1.124  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.914  -1.320   0.111  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.314  -1.140  -1.212  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.821  -1.037  -1.189  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.053  -0.115  -0.685  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.443  -0.235  -0.791  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.313   0.844  -0.381  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.479   0.819   0.137  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.212  -0.381   0.473  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.631  -1.562   0.873  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.364  -2.715   1.100  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.737  -3.875   1.498  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.737  -2.691   0.922  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.363  -1.526   0.522  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.596  -0.417   0.312  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.548   0.678  -0.092  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.814   1.462   1.104  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.501   2.804   1.129  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.718   3.593   2.248  1.00  0.00           C  
HETATM   31  O5  UNL     1       6.411   4.946   2.296  1.00  0.00           O  
HETATM   32  C27 UNL     1       7.266   3.038   3.388  1.00  0.00           C  
HETATM   33  C28 UNL     1       7.585   1.707   3.387  1.00  0.00           C  
HETATM   34  O6  UNL     1       8.137   1.124   4.522  1.00  0.00           O  
HETATM   35  C29 UNL     1       7.357   0.949   2.260  1.00  0.00           C  
HETATM   36  C30 UNL     1       7.667  -0.122  -0.646  1.00  0.00           C  
HETATM   37  C31 UNL     1       8.911   0.531  -0.952  1.00  0.00           C  
HETATM   38  C32 UNL     1       9.132   0.960  -2.251  1.00  0.00           C  
HETATM   39  C33 UNL     1      10.289   1.585  -2.664  1.00  0.00           C  
HETATM   40  C34 UNL     1      11.255   1.777  -1.702  1.00  0.00           C  
HETATM   41  C35 UNL     1      11.090   1.371  -0.397  1.00  0.00           C  
HETATM   42  C36 UNL     1       9.908   0.748  -0.041  1.00  0.00           C  
HETATM   43  O7  UNL     1       7.724  -1.211   0.264  1.00  0.00           O  
HETATM   44  C37 UNL     1       1.871  -1.364  -1.450  1.00  0.00           C  
HETATM   45  C38 UNL     1       0.985  -2.315  -1.968  1.00  0.00           C  
HETATM   46  C39 UNL     1      -0.376  -2.163  -1.843  1.00  0.00           C  
HETATM   47  O8  UNL     1      -1.431  -2.964  -2.271  1.00  0.00           O  
HETATM   48  C40 UNL     1      -2.641  -2.273  -2.117  1.00  0.00           C  
HETATM   49  C41 UNL     1      -3.679  -3.209  -1.646  1.00  0.00           C  
HETATM   50  C42 UNL     1      -3.360  -4.231  -0.777  1.00  0.00           C  
HETATM   51  C43 UNL     1      -4.321  -5.127  -0.304  1.00  0.00           C  
HETATM   52  C44 UNL     1      -5.618  -4.968  -0.730  1.00  0.00           C  
HETATM   53  O9  UNL     1      -6.619  -5.827  -0.294  1.00  0.00           O  
HETATM   54  C45 UNL     1      -5.957  -3.958  -1.595  1.00  0.00           C  
HETATM   55  O10 UNL     1      -7.298  -3.839  -2.000  1.00  0.00           O  
HETATM   56  C46 UNL     1      -4.995  -3.093  -2.043  1.00  0.00           C  
HETATM   57  C47 UNL     1      -4.158  -0.757   0.392  1.00  0.00           C  
HETATM   58  C48 UNL     1      -5.136   0.075  -0.394  1.00  0.00           C  
HETATM   59  C49 UNL     1      -4.837   1.510  -0.361  1.00  0.00           C  
HETATM   60  C50 UNL     1      -5.072   2.328   0.738  1.00  0.00           C  
HETATM   61  C51 UNL     1      -4.779   3.695   0.726  1.00  0.00           C  
HETATM   62  O11 UNL     1      -5.042   4.451   1.866  1.00  0.00           O  
HETATM   63  C52 UNL     1      -4.240   4.278  -0.394  1.00  0.00           C  
HETATM   64  C53 UNL     1      -3.998   3.505  -1.484  1.00  0.00           C  
HETATM   65  O12 UNL     1      -3.450   4.076  -2.635  1.00  0.00           O  
HETATM   66  C54 UNL     1      -4.287   2.174  -1.464  1.00  0.00           C  
HETATM   67  C55 UNL     1      -7.592   1.271  -1.230  1.00  0.00           C  
HETATM   68  C56 UNL     1      -8.636   2.140  -1.501  1.00  0.00           C  
HETATM   69  H1  UNL     1     -10.502   4.219  -0.650  1.00  0.00           H  
HETATM   70  H2  UNL     1     -10.300   1.914   1.395  1.00  0.00           H  
HETATM   71  H3  UNL     1      -8.447   0.357   1.904  1.00  0.00           H  
HETATM   72  H4  UNL     1      -6.691  -1.333   0.059  1.00  0.00           H  
HETATM   73  H5  UNL     1      -4.573  -1.716   3.583  1.00  0.00           H  
HETATM   74  H6  UNL     1      -1.590  -2.446   4.023  1.00  0.00           H  
HETATM   75  H7  UNL     1      -1.325  -2.456   0.878  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.665  -0.162  -1.659  1.00  0.00           H  
HETATM   77  H9  UNL     1      -0.291   0.784  -0.163  1.00  0.00           H  
HETATM   78  H10 UNL     1       1.842   1.860  -0.571  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.948   1.808   0.339  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.546  -1.576   1.072  1.00  0.00           H  
HETATM   81  H13 UNL     1       3.586  -4.118   2.484  1.00  0.00           H  
HETATM   82  H14 UNL     1       6.336  -3.579   1.092  1.00  0.00           H  
HETATM   83  H15 UNL     1       6.086   1.320  -0.873  1.00  0.00           H  
HETATM   84  H16 UNL     1       6.068   3.312   0.272  1.00  0.00           H  
HETATM   85  H17 UNL     1       7.065   5.671   2.033  1.00  0.00           H  
HETATM   86  H18 UNL     1       7.445   3.650   4.287  1.00  0.00           H  
HETATM   87  H19 UNL     1       7.473   0.731   5.199  1.00  0.00           H  
HETATM   88  H20 UNL     1       7.626  -0.090   2.314  1.00  0.00           H  
HETATM   89  H21 UNL     1       7.234  -0.612  -1.592  1.00  0.00           H  
HETATM   90  H22 UNL     1       8.375   0.817  -3.034  1.00  0.00           H  
HETATM   91  H23 UNL     1      10.429   1.912  -3.700  1.00  0.00           H  
HETATM   92  H24 UNL     1      12.169   2.266  -2.008  1.00  0.00           H  
HETATM   93  H25 UNL     1      11.895   1.549   0.333  1.00  0.00           H  
HETATM   94  H26 UNL     1       9.837   0.445   0.992  1.00  0.00           H  
HETATM   95  H27 UNL     1       2.933  -1.546  -1.645  1.00  0.00           H  
HETATM   96  H28 UNL     1       1.342  -3.197  -2.481  1.00  0.00           H  
HETATM   97  H29 UNL     1      -3.012  -1.905  -3.123  1.00  0.00           H  
HETATM   98  H30 UNL     1      -2.342  -4.406  -0.421  1.00  0.00           H  
HETATM   99  H31 UNL     1      -4.059  -5.928   0.380  1.00  0.00           H  
HETATM  100  H32 UNL     1      -6.443  -6.579   0.331  1.00  0.00           H  
HETATM  101  H33 UNL     1      -7.525  -3.074  -2.650  1.00  0.00           H  
HETATM  102  H34 UNL     1      -5.300  -2.309  -2.724  1.00  0.00           H  
HETATM  103  H35 UNL     1      -5.152  -0.254  -1.452  1.00  0.00           H  
HETATM  104  H36 UNL     1      -5.486   1.946   1.637  1.00  0.00           H  
HETATM  105  H37 UNL     1      -5.949   4.906   1.992  1.00  0.00           H  
HETATM  106  H38 UNL     1      -4.021   5.331  -0.384  1.00  0.00           H  
HETATM  107  H39 UNL     1      -4.017   4.461  -3.370  1.00  0.00           H  
HETATM  108  H40 UNL     1      -4.085   1.582  -2.369  1.00  0.00           H  
HETATM  109  H41 UNL     1      -6.874   1.137  -2.025  1.00  0.00           H  
HETATM  110  H42 UNL     1      -8.675   2.641  -2.479  1.00  0.00           H  
CONECT    1    2   69
CONECT    2    3    3   68
CONECT    3    4   70
CONECT    4    5    5   71
CONECT    5    6   67
CONECT    6    7   58   72
CONECT    7    8
CONECT    8    9    9   57
CONECT    9   10   73
CONECT   10   11   12   12
CONECT   11   74
CONECT   12   13   75
CONECT   13   14   57   57
CONECT   14   15   48   76
CONECT   15   16   16   46
CONECT   16   17   77
CONECT   17   18   44   44
CONECT   18   19   19   78
CONECT   19   20   79
CONECT   20   21   21   26
CONECT   21   22   80
CONECT   22   23   24   24
CONECT   23   81
CONECT   24   25   82
CONECT   25   26   26   43
CONECT   26   27
CONECT   27   28   36   83
CONECT   28   29   29   35
CONECT   29   30   84
CONECT   30   31   32   32
CONECT   31   85
CONECT   32   33   86
CONECT   33   34   35   35
CONECT   34   87
CONECT   35   88
CONECT   36   37   43   89
CONECT   37   38   38   42
CONECT   38   39   90
CONECT   39   40   40   91
CONECT   40   41   92
CONECT   41   42   42   93
CONECT   42   94
CONECT   44   45   95
CONECT   45   46   46   96
CONECT   46   47
CONECT   47   48
CONECT   48   49   97
CONECT   49   50   50   56
CONECT   50   51   98
CONECT   51   52   52   99
CONECT   52   53   54
CONECT   53  100
CONECT   54   55   56   56
CONECT   55  101
CONECT   56  102
CONECT   57   58
CONECT   58   59  103
CONECT   59   60   60   66
CONECT   60   61  104
CONECT   61   62   63   63
CONECT   62  105
CONECT   63   64  106
CONECT   64   65   66   66
CONECT   65  107
CONECT   66  108
CONECT   67   68   68  109
CONECT   68  110
END

HMDB0134466
     RDKit          3D
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-ben...
110120  0  0  0  0  0  0  0  0999 V2000
  -10.6378    3.2506   -0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    2.3662   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5314    1.7265    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002    0.8598    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5262    0.6353   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -0.2951    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -0.2433    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -0.9053    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.6208    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -2.1843    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -2.8999    3.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.0305    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -1.3199    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.1399   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -1.0374   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.1148   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.2347   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    0.8445   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.8194    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122   -0.3815    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.5615    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -2.7151    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -3.8746    1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -2.6908    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -1.5256    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.4171    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.6777   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140    1.4624    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.8036    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    3.5930    2.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    4.9459    2.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.0380    3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    1.7069    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    1.1237    4.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3571    0.9487    2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -0.1221   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9113    0.5312   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318    0.9598   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5855   -2.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    1.7771   -1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    1.3713   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    0.7485   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7244   -1.2106    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.3642   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.3147   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2983   -3.8390   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -3.0933   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.7573    0.3925 C   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

C₅₆H₄₂O₁₂

Average Molecular Weight

906.94

Monoisotopic Molecular Weight

906.267626792

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(O)=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/C56H42O12/c57-35-12-9-30(10-13-35)55-51(34-20-38(60)24-39(61)21-34)53-43(25-41(63)27-48(53)68-55)52-42-16-28(7-15-46(42)66-56(52)32-11-14-44(64)45(65)22-32)6-8-31-17-40(62)26-47-49(31)50(33-18-36(58)23-37(59)19-33)54(67-47)29-4-2-1-3-5-29/h1-27,50-52,54-65H/b8-6-

InChI Key

SIXFOKVXFVXGEE-VURMDHGXSA-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: HMDB0134466)

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	6.93	ALOGPS
logP	11.08	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	209.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	255.21 m³·mol⁻¹	ChemAxon
Polarizability	93.45 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]+	291.582	31661259
AllCCS	[M-H]-	232.828	31661259
DeepCCS	[M+H]+	296.417	30932474
DeepCCS	[M-H]-	294.693	30932474
DeepCCS	[M-2H]-	328.727	30932474
DeepCCS	[M+Na]+	302.746	30932474
AllCCS	[M+H]+	291.6	32859911
AllCCS	[M+H-H2O]+	291.6	32859911
AllCCS	[M+NH4]+	291.6	32859911
AllCCS	[M+Na]+	291.5	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	241.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Positive-QTOF	splash10-0a4i-0113131339-eec82f916a316aace543	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Positive-QTOF	splash10-00fr-0718072291-979e6fc93d2469749ef0	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Positive-QTOF	splash10-0fms-0964012540-c082edf8d01c5a8c96a5	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Negative-QTOF	splash10-0a4i-0000000019-69a7798730552a93d9cf	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Negative-QTOF	splash10-0a6r-1100010195-c39145b7b25a49c8a802	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Negative-QTOF	splash10-004i-4210000590-b584c43004c1dc974861	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Negative-QTOF	splash10-0a4i-0000000009-96e2ac3bee01a09f7155	2021-09-24	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Negative-QTOF	splash10-0a4i-1020001429-cd5c1c0226f6e6d9615a	2021-09-24	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Negative-QTOF	splash10-03dm-2100001491-91490b35c35f164afcd6	2021-09-24	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 10V, Positive-QTOF	splash10-0a4i-0000000309-35918aa0f5b7f2e77ecb	2021-09-24	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 20V, Positive-QTOF	splash10-0a4i-1010010359-8385205ad73f827630f9	2021-09-24	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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 40V, Positive-QTOF	splash10-0553-9300007762-1153df2776a7d409e767	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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Biospecimen Locations

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Tissue Locations

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Pathways

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Name	SMPDB/PathBank	KEGG

Normal Concentrations

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Abnormal Concentrations

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Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

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External Links

DrugBank ID

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Phenol Explorer Compound ID

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FooDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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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

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Material Safety Data Sheet (MSDS)

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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-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (HMDB0134466)

MOL for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D MOL for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D SDF for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D-SDF for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

PDB for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D PDB for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

SMILES for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

INCHI for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

Structure for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D Structure for HMDB0134466 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-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

MS/MS Spectra