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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:14 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033013

Secondary Accession Numbers

HMDB33013

Metabolite Identification

Common Name

Isohopeaphenol

Description

Isohopeaphenol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Isohopeaphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, isohopeaphenol has been detected, but not quantified in, alcoholic beverages and fruits. This could make isohopeaphenol a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061306512D          

 68 79  0  0  0  0            999 V2000
    2.7307   -2.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -3.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -2.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    2.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -4.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -4.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 67  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 68  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 50 51  2  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 64  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 66  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

HMDB0033013
     RDKit          3D
Isohopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
    8.2587    2.0710   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    1.0913   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.4053   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937   -0.5536    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.8418    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.8813    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.9871   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.6767   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.9528   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.4491   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.7394   -3.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.6524   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.3859   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.8869   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.4743    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.0388    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.4580    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.7998    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.1527    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    2.7148    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.3336    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.3518    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.9919    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.7838   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.9475   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.6618    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    3.7733    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    4.2250   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    5.3211   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    3.5618   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.4559   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.5620    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.1508    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -0.2769    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1023    2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.6735    3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    0.8164    5.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.2920    3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.1402    2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.3559    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.3142    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.4699   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.2022   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -0.8680   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.5303   -3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -1.8542   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.1202   -2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -3.1556   -2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.4735   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.0227   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -3.2117    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -4.4931    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -5.6142    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -5.4751    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -6.6159    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -4.2222    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -3.0877    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    1.6771    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    2.0223    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.3397    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    1.7459    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7701    2.7870   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0551    3.1608   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    3.4451   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    3.0929   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    1.6735    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.1642   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    0.8064   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    2.5680   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5947    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.1232    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -2.2857    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -3.5728   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.0868   -4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.2473   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -1.9453    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -0.2932    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.3349    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    3.7639    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    4.3026    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    0.8018   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.3731    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    4.2527    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899    6.2427   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    3.9123   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.9823   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.6537    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.9617    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
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 68110  1  0
M  END


  Mrv0541 05061306512D          

 68 79  0  0  0  0            999 V2000
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 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033013

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
YQQUILZPDYJDQJ-UHFFFAOYSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.9255

> <EXACT_MASS>
906.267626808

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
92.68775248311637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
10.430361719333334

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.06939105531777

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.690628616990859

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4537973259753665

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
253.10999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033013
     RDKit          3D
Isohopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
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    8.0382    0.4053   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937   -0.5536    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.8418    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.8813    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.9871   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.6767   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.9528   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.4491   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.7394   -3.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.6524   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0933   -1.8869   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.4743    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.0388    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.4580    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.7998    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.1527    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4506   -0.2932    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.3349    3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    3.7639    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    4.3026    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6091   -0.5823    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2512   -2.3805   -4.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.6267   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1000    2.4548    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4085    1.1831    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5277    2.7651   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676    4.2745   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4440   -0.3307   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.3708   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0       5.097  -5.480   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.558  -5.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.562  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.046  -6.424   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.528  -4.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.543  -3.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.039  -4.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.258  -3.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.530  -4.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.980  -3.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.256  -1.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.706  -1.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.880  -2.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.604  -3.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.154  -4.480   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.940  -5.325   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.327  -3.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.028  -3.006   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.839  -3.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.403  -5.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.443  -6.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.920  -6.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.357  -4.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333  -3.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.643  -2.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.897  -2.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.586  -0.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.093  -0.616   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.282  -1.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.724  -1.054   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.977   0.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.788   1.444   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.346   0.903   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.049   2.482   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.760  -3.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.964  -4.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.398  -3.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.626  -2.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.422  -1.185   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.989  -1.748   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.155  -1.668   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.330  -1.927   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.577   3.040   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.911   3.809   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.244   3.039   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.244   1.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.910   0.729   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.577   1.500   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.912   5.349   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.700   1.407   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.691   2.947   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.354   3.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.024   2.933   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.032   1.393   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.370   0.630   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.290  -0.891   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.786  -0.525   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.005  -1.466   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.429  -0.881   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.635   0.645   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.416   1.586   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.992   1.001   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.543   2.628   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.345   5.250   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.371   1.430   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.840   1.810   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.877  -8.091   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.491  -8.047   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   67                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   29                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16   17   20                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   24                                                  
CONECT   20   16   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   68                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   24   56   26                                                  
CONECT   26    6   27   25                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   33                                                  
CONECT   29    8   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   65                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32   34                                                  
CONECT   34   33                                                            
CONECT   35   17   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   38                                                            
CONECT   42   13                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   27   46   48                                                  
CONECT   48   43   47                                                       
CONECT   49   44                                                            
CONECT   50   51   55                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   64                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   50   54   56                                                  
CONECT   56   25   55   57                                                  
CONECT   57   56   58   62                                                  
CONECT   58   18   57   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   52                                                            
CONECT   65   31                                                            
CONECT   66   60                                                            
CONECT   67    4                                                            
CONECT   68   22                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  158    0
END

COMPND    HMDB0033013
HETATM    1  O1  UNL     1       8.259   2.071  -1.909  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.511   1.091  -1.255  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.038   0.405  -0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.294  -0.554   0.433  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.996  -0.842   0.013  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.219  -1.881   0.713  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.011  -2.987  -0.208  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.904  -2.677  -0.973  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.445  -2.953  -2.240  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.222  -2.449  -2.700  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.786  -2.739  -3.980  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.447  -1.652  -1.859  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.889  -1.386  -0.622  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.093  -1.887  -0.204  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.806  -1.474   1.091  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.709   0.039   1.177  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.842   0.458   1.873  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.139   1.800   1.993  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.274   2.153   2.692  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.296   2.715   1.413  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.140   2.334   0.706  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.380   3.352   0.157  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.885   0.992   0.620  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.502   0.784  -0.034  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.661   1.947  -0.039  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.210   2.662   1.042  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.613   3.773   0.980  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.027   4.225  -0.244  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.839   5.321  -0.346  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.615   3.562  -1.366  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.204   2.456  -1.272  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.981  -0.562   0.267  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.252  -1.151   0.672  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.035  -0.277   1.597  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.352  -0.102   2.780  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.795   0.673   3.842  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.070   0.816   5.016  1.00  0.00           O  
HETATM   38  C31 UNL     1      -2.002   1.292   3.654  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.716   1.140   2.483  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.233   0.356   1.466  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.340   0.314   0.449  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.136  -0.470  -0.704  1.00  0.00           C  
HETATM   43  C36 UNL     1      -4.059  -0.202  -1.686  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.128  -0.868  -2.905  1.00  0.00           C  
HETATM   45  O8  UNL     1      -5.101  -0.530  -3.849  1.00  0.00           O  
HETATM   46  C38 UNL     1      -3.208  -1.854  -3.126  1.00  0.00           C  
HETATM   47  C39 UNL     1      -2.284  -2.120  -2.141  1.00  0.00           C  
HETATM   48  O9  UNL     1      -1.384  -3.156  -2.471  1.00  0.00           O  
HETATM   49  C40 UNL     1      -2.191  -1.473  -0.920  1.00  0.00           C  
HETATM   50  C41 UNL     1      -1.077  -2.023  -0.195  1.00  0.00           C  
HETATM   51  C42 UNL     1      -1.577  -3.212   0.544  1.00  0.00           C  
HETATM   52  C43 UNL     1      -1.130  -4.493   0.311  1.00  0.00           C  
HETATM   53  C44 UNL     1      -1.573  -5.614   0.963  1.00  0.00           C  
HETATM   54  C45 UNL     1      -2.530  -5.475   1.923  1.00  0.00           C  
HETATM   55  O10 UNL     1      -2.980  -6.616   2.586  1.00  0.00           O  
HETATM   56  C46 UNL     1      -3.014  -4.222   2.200  1.00  0.00           C  
HETATM   57  C47 UNL     1      -2.537  -3.088   1.509  1.00  0.00           C  
HETATM   58  C48 UNL     1      -3.836   1.677   0.563  1.00  0.00           C  
HETATM   59  C49 UNL     1      -5.201   2.022   0.149  1.00  0.00           C  
HETATM   60  C50 UNL     1      -6.306   1.340   0.653  1.00  0.00           C  
HETATM   61  C51 UNL     1      -7.559   1.746   0.262  1.00  0.00           C  
HETATM   62  C52 UNL     1      -7.770   2.787  -0.596  1.00  0.00           C  
HETATM   63  O11 UNL     1      -9.055   3.161  -0.962  1.00  0.00           O  
HETATM   64  C53 UNL     1      -6.662   3.445  -1.080  1.00  0.00           C  
HETATM   65  C54 UNL     1      -5.381   3.093  -0.732  1.00  0.00           C  
HETATM   66  O12 UNL     1      -3.947   1.673   2.068  1.00  0.00           O  
HETATM   67  C55 UNL     1       5.453  -0.164  -1.042  1.00  0.00           C  
HETATM   68  C56 UNL     1       6.232   0.806  -1.668  1.00  0.00           C  
HETATM   69  H1  UNL     1       7.852   2.568  -2.688  1.00  0.00           H  
HETATM   70  H2  UNL     1       9.041   0.595   0.161  1.00  0.00           H  
HETATM   71  H3  UNL     1       7.667  -1.123   1.273  1.00  0.00           H  
HETATM   72  H4  UNL     1       5.720  -2.286   1.594  1.00  0.00           H  
HETATM   73  H5  UNL     1       4.049  -3.573  -2.886  1.00  0.00           H  
HETATM   74  H6  UNL     1       2.071  -2.087  -4.709  1.00  0.00           H  
HETATM   75  H7  UNL     1       0.541  -1.247  -2.299  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.372  -1.945   1.932  1.00  0.00           H  
HETATM   77  H9  UNL     1       5.451  -0.293   2.350  1.00  0.00           H  
HETATM   78  H10 UNL     1       6.300   2.335   3.685  1.00  0.00           H  
HETATM   79  H11 UNL     1       4.547   3.764   1.515  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.624   4.303   0.258  1.00  0.00           H  
HETATM   81  H13 UNL     1       1.973   0.802  -1.107  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.541   2.373   2.022  1.00  0.00           H  
HETATM   83  H15 UNL     1      -0.905   4.253   1.897  1.00  0.00           H  
HETATM   84  H16 UNL     1      -1.390   6.243  -0.430  1.00  0.00           H  
HETATM   85  H17 UNL     1      -0.938   3.912  -2.353  1.00  0.00           H  
HETATM   86  H18 UNL     1       0.489   1.982  -2.200  1.00  0.00           H  
HETATM   87  H19 UNL     1       1.564  -0.654   1.314  1.00  0.00           H  
HETATM   88  H20 UNL     1       0.007  -1.962   1.484  1.00  0.00           H  
HETATM   89  H21 UNL     1       0.609  -0.582   2.987  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.462   1.400   5.743  1.00  0.00           H  
HETATM   91  H23 UNL     1      -2.444   1.933   4.433  1.00  0.00           H  
HETATM   92  H24 UNL     1      -4.151  -0.300   1.066  1.00  0.00           H  
HETATM   93  H25 UNL     1      -4.836   0.569  -1.592  1.00  0.00           H  
HETATM   94  H26 UNL     1      -6.008  -0.964  -3.880  1.00  0.00           H  
HETATM   95  H27 UNL     1      -3.251  -2.381  -4.069  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.445  -3.627  -3.349  1.00  0.00           H  
HETATM   97  H29 UNL     1      -0.446  -2.542  -0.983  1.00  0.00           H  
HETATM   98  H30 UNL     1      -0.377  -4.634  -0.429  1.00  0.00           H  
HETATM   99  H31 UNL     1      -1.182  -6.604   0.735  1.00  0.00           H  
HETATM  100  H32 UNL     1      -3.777  -7.141   2.212  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.768  -4.094   2.952  1.00  0.00           H  
HETATM  102  H34 UNL     1      -3.002  -2.180   1.825  1.00  0.00           H  
HETATM  103  H35 UNL     1      -3.100   2.455   0.341  1.00  0.00           H  
HETATM  104  H36 UNL     1      -6.175   0.499   1.344  1.00  0.00           H  
HETATM  105  H37 UNL     1      -8.408   1.183   0.680  1.00  0.00           H  
HETATM  106  H38 UNL     1      -9.528   2.765  -1.772  1.00  0.00           H  
HETATM  107  H39 UNL     1      -6.868   4.274  -1.766  1.00  0.00           H  
HETATM  108  H40 UNL     1      -4.542   3.644  -1.141  1.00  0.00           H  
HETATM  109  H41 UNL     1       4.444  -0.331  -1.433  1.00  0.00           H  
HETATM  110  H42 UNL     1       5.831   1.371  -2.518  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   15   72
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   73
CONECT   10   11   12   12
CONECT   11   74
CONECT   12   13   75
CONECT   13   14   14   32
CONECT   14   15
CONECT   15   16   76
CONECT   16   17   17   23
CONECT   17   18   77
CONECT   18   19   20   20
CONECT   19   78
CONECT   20   21   79
CONECT   21   22   23   23
CONECT   22   80
CONECT   23   24
CONECT   24   25   32   81
CONECT   25   26   26   31
CONECT   26   27   82
CONECT   27   28   28   83
CONECT   28   29   30
CONECT   29   84
CONECT   30   31   31   85
CONECT   31   86
CONECT   32   33   87
CONECT   33   34   50   88
CONECT   34   35   35   40
CONECT   35   36   89
CONECT   36   37   38   38
CONECT   37   90
CONECT   38   39   91
CONECT   39   40   40   66
CONECT   40   41
CONECT   41   42   58   92
CONECT   42   43   43   49
CONECT   43   44   93
CONECT   44   45   46   46
CONECT   45   94
CONECT   46   47   95
CONECT   47   48   49   49
CONECT   48   96
CONECT   49   50
CONECT   50   51   97
CONECT   51   52   52   57
CONECT   52   53   98
CONECT   53   54   54   99
CONECT   54   55   56
CONECT   55  100
CONECT   56   57   57  101
CONECT   57  102
CONECT   58   59   66  103
CONECT   59   60   60   65
CONECT   60   61  104
CONECT   61   62   62  105
CONECT   62   63   64
CONECT   63  106
CONECT   64   65   65  107
CONECT   65  108
CONECT   67   68   68  109
CONECT   68  110
END

HMDB0033013
     RDKit          3D
Isohopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
    8.2587    2.0710   -1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    1.0913   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.4053   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937   -0.5536    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.8418    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.8813    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.9871   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.6767   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.9528   -2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.4491   -2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.7394   -3.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -1.6524   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -1.3859   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -1.8869   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.4743    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.0388    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.4580    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.7998    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    2.1527    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    2.7148    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.3336    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    3.3518    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.9919    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.7838   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.9475   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    2.6618    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    3.7733    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    4.2250   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    5.3211   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    3.5618   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.4559   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.5620    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.1508    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347   -0.2769    1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1023    2.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.6735    3.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    0.8164    5.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    1.2920    3.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.1402    2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    0.3559    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    0.3142    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.4699   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -0.2022   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -0.8680   -2.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.5303   -3.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -1.8542   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.1202   -2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -3.1556   -2.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.4735   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -2.0227   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -3.2117    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -4.4931    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -5.6142    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -5.4751    1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -6.6159    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -4.2222    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -3.0877    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    1.6771    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    2.0223    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.3397    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    1.7459    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7701    2.7870   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0551    3.1608   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621    3.4451   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    3.0929   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    1.6735    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.1642   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    0.8064   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    2.5680   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5947    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.1232    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -2.2857    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -3.5728   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -2.0868   -4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.2473   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -1.9453    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5636   -0.6537    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.9617    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8356    0.5686   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2512   -2.3805   -4.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.6267   -3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.5422   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -4.6340   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -6.6042    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -7.1410    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -4.0943    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.1798    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    2.4548    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    0.4992    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085    1.1831    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5277    2.7651   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8676    4.2745   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    3.6444   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.3307   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.3708   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hopeaphenol	MeSH

Chemical Formula

C₅₆H₄₂O₁₂

Average Molecular Weight

906.9255

Monoisotopic Molecular Weight

906.267626808

IUPAC Name

8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

YQQUILZPDYJDQJ-UHFFFAOYSA-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
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Dibenzocycloheptene
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033013)

Cellular substructure

Membrane (HMDB: HMDB0033013)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033013)

Source

Exogenous

Food

Food (HMDB: HMDB0033013)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033013)

Not Available

Nutrient (HMDB: HMDB0033013)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	6.06	ALOGPS
logP	10.43	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	220.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	253.11 m³·mol⁻¹	ChemAxon
Polarizability	92.69 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	319.875	30932474
DeepCCS	[M+Na]+	293.895	30932474
AllCCS	[M+H]+	289.9	32859911
AllCCS	[M+H-H2O]+	290.0	32859911
AllCCS	[M+NH4]+	289.8	32859911
AllCCS	[M+Na]+	289.8	32859911
AllCCS	[M-H]-	237.1	32859911
AllCCS	[M+Na-2H]-	241.0	32859911
AllCCS	[M+HCOO]-	245.4	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 - Isohopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000129-4ddceee33066047dfc2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF	splash10-0pb9-0100200193-27974a02ddf7189c5f0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF	splash10-0a6r-0000009240-9911b63b57fdfc48e0e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000129-4ddceee33066047dfc2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF	splash10-0pb9-0100200193-27974a02ddf7189c5f0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF	splash10-0a6r-0000009240-9911b63b57fdfc48e0e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000129-4ddceee33066047dfc2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF	splash10-0pb9-0100200193-27974a02ddf7189c5f0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF	splash10-0a6r-0000009240-9911b63b57fdfc48e0e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000129-4ddceee33066047dfc2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF	splash10-0pb9-0100200193-27974a02ddf7189c5f0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF	splash10-0a6r-0000009240-9911b63b57fdfc48e0e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000129-4ddceee33066047dfc2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Positive-QTOF	splash10-0pb9-0100200193-27974a02ddf7189c5f0b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Positive-QTOF	splash10-0a6r-0000009240-9911b63b57fdfc48e0e8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-75cc713c0df0d27c814f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF	splash10-0a4i-0000100039-c847623545c77021c4d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF	splash10-000f-6000200290-07361bdc882f1ab091fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-75cc713c0df0d27c814f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF	splash10-0a4i-0000100039-c847623545c77021c4d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF	splash10-000f-6000200290-07361bdc882f1ab091fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-75cc713c0df0d27c814f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 20V, Negative-QTOF	splash10-0a4i-0000100039-c847623545c77021c4d1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 40V, Negative-QTOF	splash10-000f-6000200290-07361bdc882f1ab091fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isohopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-75cc713c0df0d27c814f	2015-04-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011003

KNApSAcK ID

C00037330

Chemspider ID

433858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495605

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isohopeaphenol (HMDB0033013)

MOL for HMDB0033013 (Isohopeaphenol)

3D MOL for HMDB0033013 (Isohopeaphenol)

3D SDF for HMDB0033013 (Isohopeaphenol)

3D-SDF for HMDB0033013 (Isohopeaphenol)

PDB for HMDB0033013 (Isohopeaphenol)

3D PDB for HMDB0033013 (Isohopeaphenol)

SMILES for HMDB0033013 (Isohopeaphenol)

INCHI for HMDB0033013 (Isohopeaphenol)

Structure for HMDB0033013 (Isohopeaphenol)

3D Structure for HMDB0033013 (Isohopeaphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra