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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:41:44 UTC

Update Date

2021-09-24 11:41:44 UTC

HMDB ID

HMDB0304690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hopeaphenol

Description

(8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-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(7),3,5,10(17),11,13-hexaene-4,6,12-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-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(7),3,5,10(17),11,13-hexaene-4,6,12-triol.

Structure

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


  Mrv1652304022019462D          

 68 79  0  0  0  0            999 V2000
   -2.7108   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    4.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -4.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    5.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -5.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -4.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    3.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1774    5.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0806   -0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6533    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    3.0244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7155   -3.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8541   -1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    6.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -6.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -1.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    3.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -3.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 25  1  2  0  0  0  0
 25  2  1  0  0  0  0
 26  3  2  0  0  0  0
 26  4  1  0  0  0  0
 27  5  2  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 28  8  1  0  0  0  0
 29  9  2  0  0  0  0
 29 10  1  0  0  0  0
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 30 12  1  0  0  0  0
 31 13  2  0  0  0  0
 31 14  1  0  0  0  0
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 33 17  2  0  0  0  0
 33 21  1  0  0  0  0
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 34 22  1  0  0  0  0
 35 19  2  0  0  0  0
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 36 20  2  0  0  0  0
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 48 38  2  0  0  0  0
 48 42  1  0  0  0  0
 48 46  1  0  0  0  0
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 53 49  1  0  0  0  0
 54 38  1  0  0  0  0
 54 50  1  0  0  0  0
 55 27  1  1  0  0  0
 55 53  1  0  0  0  0
 56 28  1  1  0  0  0
 56 54  1  0  0  0  0
 57 29  1  0  0  0  0
 58 30  1  0  0  0  0
 59 31  1  0  0  0  0
 60 32  1  0  0  0  0
 61 33  1  0  0  0  0
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 63 35  1  0  0  0  0
 64 36  1  0  0  0  0
 65 41  1  0  0  0  0
 66 42  1  0  0  0  0
 67 43  1  0  0  0  0
 67 55  1  0  0  0  0
 68 44  1  0  0  0  0
 68 56  1  0  0  0  0
M  END

HMDB0304690
     RDKit          3D
Hopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
    8.7010    1.3356   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    1.3344   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    0.3299   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    0.3259    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    1.2829    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.4255    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6096    2.8224    1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    2.8508    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    3.8468   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.6155   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    4.6718   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    2.3551   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.3168   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    1.5802    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.7481    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.6913    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.2482    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -2.5976    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -3.1604    3.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3702    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.8041    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6594   -0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.4248    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.1250   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014   -1.1678   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.2743   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.3010   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.2518   -4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.3093   -5.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -2.1433   -4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.0952   -2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    0.0618   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.0581    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    1.2552    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    2.1903    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    3.5114    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    4.3450    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    3.9932    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    3.0870   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.7425   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.0124   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.2273   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -0.3560   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665   -1.3378   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -1.4874   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -2.1792    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -2.0260    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -2.9036    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.0644   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -1.2464    0.0439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2364   -2.5134    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -3.7376   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -4.9321    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -4.9704    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -6.1399    2.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -3.7726    2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.5734    1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.0035   -1.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4127    2.1484   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    1.8248    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    2.0164    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125    2.5327    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2989    2.7448    2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6227    2.8702   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6803    2.6753   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    3.2403   -1.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    2.3101    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    2.3402    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    2.0660   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.4868   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.4783    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    1.3723    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    4.8220    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    4.4641   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    2.1920   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.9183    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0462   -0.6123    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -4.1529    3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -4.4394    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -4.6464   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -2.0126   -0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.4866   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    0.3901   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65108  1  0
 67109  1  0
 68110  1  0
M  END


  Mrv1652304022019462D          

 68 79  0  0  0  0            999 V2000
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    0.9111   -3.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
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 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 25  1  2  0  0  0  0
 25  2  1  0  0  0  0
 26  3  2  0  0  0  0
 26  4  1  0  0  0  0
 27  5  2  0  0  0  0
 27  6  1  0  0  0  0
 28  7  2  0  0  0  0
 28  8  1  0  0  0  0
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 67 55  1  0  0  0  0
 68 44  1  0  0  0  0
 68 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304690

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=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/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1

> <INCHI_KEY>
YQQUILZPDYJDQJ-ZFGQVWOOSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.94

> <EXACT_MASS>
906.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
93.03166297244499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(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>
253.1100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304690
     RDKit          3D
Hopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
    8.7010    1.3356   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    1.3344   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    0.3299   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    0.3259    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    1.2829    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.4255    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6096    2.8224    1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    2.8508    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    3.8468   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.6155   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    4.6718   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    2.3551   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.3168   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2882    2.3402    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0462   -0.6123    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6073   -1.6868    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713    1.8986   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      -5.060  -2.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.394  -0.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.219   1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.883  -0.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.931   7.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.343   8.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.663  -8.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.195  -7.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.394  -3.246   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.727  -0.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.424   2.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.086   0.824   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.305   9.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.717   9.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.147  -9.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.679  -9.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.872   4.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.906  -4.433   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.846   1.508   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.021  -1.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.687   2.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.569  -2.348   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.632   4.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.614  -4.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.060  -0.936   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.449   0.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.450   7.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.687  -7.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.727  -2.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.857   2.347   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.198  10.127   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.656 -10.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.344   4.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.339  -3.871   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.975   2.555   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.068  -2.995   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.743   3.463   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.702  -3.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.374   1.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.481  -2.209   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.558   1.508   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.365  -1.387   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.161   4.510   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.887  -4.809   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.126   0.758   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.884  -0.821   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.086   1.962   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.931  -1.950   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.031   3.463   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.935  -3.680   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.586   0.758   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.348  -0.936   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.356   4.131   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.368  -4.243   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.076   5.646   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.202  -5.774   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.061  -3.246   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.061   3.307   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.572  11.621   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.140 -11.621   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.473   5.104   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.543  -4.831   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.446   2.101   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.570  -2.652   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.900   0.006   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.594   0.135   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.447   5.875   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.701  -6.117   0.000  0.00  0.00           O+0
CONECT    1    9   25                                                       
CONECT    2   10   25                                                       
CONECT    3   11   26                                                       
CONECT    4   12   26                                                       
CONECT    5   13   27                                                       
CONECT    6   14   27                                                       
CONECT    7   15   28                                                       
CONECT    8   16   28                                                       
CONECT    9    1   29                                                       
CONECT   10    2   29                                                       
CONECT   11    3   30                                                       
CONECT   12    4   30                                                       
CONECT   13    5   31                                                       
CONECT   14    6   31                                                       
CONECT   15    7   32                                                       
CONECT   16    8   32                                                       
CONECT   17   33   37                                                       
CONECT   18   34   38                                                       
CONECT   19   35   39                                                       
CONECT   20   36   40                                                       
CONECT   21   33   41                                                       
CONECT   22   34   42                                                       
CONECT   23   35   43                                                       
CONECT   24   36   44                                                       
CONECT   25    1    2   45                                                  
CONECT   26    3    4   46                                                  
CONECT   27    5    6   55                                                  
CONECT   28    7    8   56                                                  
CONECT   29    9   10   57                                                  
CONECT   30   11   12   58                                                  
CONECT   31   13   14   59                                                  
CONECT   32   15   16   60                                                  
CONECT   33   17   21   61                                                  
CONECT   34   18   22   62                                                  
CONECT   35   19   23   63                                                  
CONECT   36   20   24   64                                                  
CONECT   37   17   47   53                                                  
CONECT   38   18   48   54                                                  
CONECT   39   19   49   51                                                  
CONECT   40   20   50   52                                                  
CONECT   41   21   47   65                                                  
CONECT   42   22   48   66                                                  
CONECT   43   23   49   67                                                  
CONECT   44   24   50   68                                                  
CONECT   45   25   47   51                                                  
CONECT   46   26   48   52                                                  
CONECT   47   37   41   45                                                  
CONECT   48   38   42   46                                                  
CONECT   49   39   43   53                                                  
CONECT   50   40   44   54                                                  
CONECT   51   39   45   52                                                  
CONECT   52   40   46   51                                                  
CONECT   53   37   49   55                                                  
CONECT   54   38   50   56                                                  
CONECT   55   27   53   67                                                  
CONECT   56   28   54   68                                                  
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
CONECT   67   43   55                                                       
CONECT   68   44   56                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  158    0
END

COMPND    HMDB0304690
HETATM    1  O1  UNL     1       8.701   1.336  -1.180  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.544   1.334  -0.404  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.637   0.330  -0.543  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.470   0.326   0.236  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.178   1.283   1.144  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.030   1.426   2.023  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.610   2.822   1.891  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.702   2.851   0.822  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.316   3.847  -0.038  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.379   3.615  -1.025  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.029   4.672  -1.869  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.842   2.355  -1.119  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.205   1.317  -0.267  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.131   1.580   0.689  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.756   0.748   1.714  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.794  -0.691   1.496  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.580  -1.248   2.492  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.789  -2.598   2.538  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.581  -3.160   3.544  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.195  -3.370   1.565  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.416  -2.804   0.579  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.865  -3.659  -0.351  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.186  -1.425   0.512  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.315  -1.125  -0.601  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.001  -1.168  -1.951  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.982  -0.274  -2.291  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.599  -0.301  -3.523  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.237  -1.252  -4.473  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.830  -1.309  -5.713  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.262  -2.143  -4.143  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.667  -2.095  -2.916  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.458   0.062  -0.556  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.795  -0.058   0.381  1.00  0.00           C  
HETATM   34  C28 UNL     1      -1.521   1.255   0.211  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.995   2.190   1.123  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.352   3.511   1.115  1.00  0.00           C  
HETATM   37  O7  UNL     1      -0.758   4.345   2.077  1.00  0.00           O  
HETATM   38  C31 UNL     1      -2.262   3.993   0.191  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.782   3.087  -0.700  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.421   1.743  -0.682  1.00  0.00           C  
HETATM   41  C34 UNL     1      -3.321   1.012  -1.654  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.792  -0.227  -0.984  1.00  0.00           C  
HETATM   43  C36 UNL     1      -5.148  -0.356  -1.177  1.00  0.00           C  
HETATM   44  C37 UNL     1      -5.866  -1.338  -0.512  1.00  0.00           C  
HETATM   45  O8  UNL     1      -7.238  -1.487  -0.688  1.00  0.00           O  
HETATM   46  C38 UNL     1      -5.201  -2.179   0.341  1.00  0.00           C  
HETATM   47  C39 UNL     1      -3.814  -2.026   0.511  1.00  0.00           C  
HETATM   48  O9  UNL     1      -3.256  -2.904   1.383  1.00  0.00           O  
HETATM   49  C40 UNL     1      -3.078  -1.064  -0.142  1.00  0.00           C  
HETATM   50  C41 UNL     1      -1.634  -1.246   0.044  1.00  0.00           C  
HETATM   51  C42 UNL     1      -1.236  -2.513   0.685  1.00  0.00           C  
HETATM   52  C43 UNL     1      -1.344  -3.738  -0.012  1.00  0.00           C  
HETATM   53  C44 UNL     1      -0.952  -4.932   0.527  1.00  0.00           C  
HETATM   54  C45 UNL     1      -0.427  -4.970   1.802  1.00  0.00           C  
HETATM   55  O10 UNL     1      -0.015  -6.140   2.398  1.00  0.00           O  
HETATM   56  C46 UNL     1      -0.318  -3.773   2.493  1.00  0.00           C  
HETATM   57  C47 UNL     1      -0.715  -2.573   1.944  1.00  0.00           C  
HETATM   58  C48 UNL     1      -4.442   2.003  -1.829  1.00  0.00           C  
HETATM   59  C49 UNL     1      -5.413   2.148  -0.726  1.00  0.00           C  
HETATM   60  C50 UNL     1      -5.132   1.825   0.564  1.00  0.00           C  
HETATM   61  C51 UNL     1      -6.082   2.016   1.561  1.00  0.00           C  
HETATM   62  C52 UNL     1      -7.312   2.533   1.262  1.00  0.00           C  
HETATM   63  O11 UNL     1      -8.299   2.745   2.220  1.00  0.00           O  
HETATM   64  C53 UNL     1      -7.623   2.870  -0.046  1.00  0.00           C  
HETATM   65  C54 UNL     1      -6.680   2.675  -1.009  1.00  0.00           C  
HETATM   66  O12 UNL     1      -3.695   3.240  -1.754  1.00  0.00           O  
HETATM   67  C55 UNL     1       6.141   2.310   1.261  1.00  0.00           C  
HETATM   68  C56 UNL     1       7.288   2.340   0.514  1.00  0.00           C  
HETATM   69  H1  UNL     1       9.400   2.066  -1.104  1.00  0.00           H  
HETATM   70  H2  UNL     1       6.791  -0.487  -1.255  1.00  0.00           H  
HETATM   71  H3  UNL     1       4.805  -0.478   0.074  1.00  0.00           H  
HETATM   72  H4  UNL     1       4.352   1.372   3.090  1.00  0.00           H  
HETATM   73  H5  UNL     1       2.787   4.822   0.100  1.00  0.00           H  
HETATM   74  H6  UNL     1       0.346   4.464  -2.570  1.00  0.00           H  
HETATM   75  H7  UNL     1       0.126   2.192  -1.890  1.00  0.00           H  
HETATM   76  H8  UNL     1       2.106   0.918   2.661  1.00  0.00           H  
HETATM   77  H9  UNL     1       4.046  -0.612   3.262  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.723  -4.153   3.562  1.00  0.00           H  
HETATM   79  H11 UNL     1       3.381  -4.439   1.627  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.039  -4.646  -0.287  1.00  0.00           H  
HETATM   81  H13 UNL     1       0.617  -2.013  -0.679  1.00  0.00           H  
HETATM   82  H14 UNL     1       3.309   0.487  -1.616  1.00  0.00           H  
HETATM   83  H15 UNL     1       4.374   0.390  -3.819  1.00  0.00           H  
HETATM   84  H16 UNL     1       3.550  -2.008  -6.386  1.00  0.00           H  
HETATM   85  H17 UNL     1       1.920  -2.927  -4.844  1.00  0.00           H  
HETATM   86  H18 UNL     1       0.888  -2.808  -2.689  1.00  0.00           H  
HETATM   87  H19 UNL     1       0.005   0.200  -1.559  1.00  0.00           H  
HETATM   88  H20 UNL     1      -0.351  -0.061   1.393  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.310   1.837   1.875  1.00  0.00           H  
HETATM   90  H22 UNL     1      -1.209   4.460   2.964  1.00  0.00           H  
HETATM   91  H23 UNL     1      -2.542   5.036   0.180  1.00  0.00           H  
HETATM   92  H24 UNL     1      -2.846   0.772  -2.586  1.00  0.00           H  
HETATM   93  H25 UNL     1      -5.694   0.233  -1.871  1.00  0.00           H  
HETATM   94  H26 UNL     1      -7.666  -2.063  -1.372  1.00  0.00           H  
HETATM   95  H27 UNL     1      -5.757  -2.943   0.865  1.00  0.00           H  
HETATM   96  H28 UNL     1      -3.729  -3.627   1.895  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.292  -1.455  -1.077  1.00  0.00           H  
HETATM   98  H30 UNL     1      -1.754  -3.722  -1.007  1.00  0.00           H  
HETATM   99  H31 UNL     1      -1.041  -5.873  -0.022  1.00  0.00           H  
HETATM  100  H32 UNL     1      -0.074  -7.032   1.936  1.00  0.00           H  
HETATM  101  H33 UNL     1       0.097  -3.820   3.492  1.00  0.00           H  
HETATM  102  H34 UNL     1      -0.607  -1.687   2.531  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.971   1.899  -2.778  1.00  0.00           H  
HETATM  104  H36 UNL     1      -4.205   1.408   0.912  1.00  0.00           H  
HETATM  105  H37 UNL     1      -5.874   1.764   2.592  1.00  0.00           H  
HETATM  106  H38 UNL     1      -8.060   2.494   3.175  1.00  0.00           H  
HETATM  107  H39 UNL     1      -8.622   3.287  -0.277  1.00  0.00           H  
HETATM  108  H40 UNL     1      -6.887   2.925  -2.027  1.00  0.00           H  
HETATM  109  H41 UNL     1       5.994   3.117   1.958  1.00  0.00           H  
HETATM  110  H42 UNL     1       8.038   3.116   0.589  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

HMDB0304690
     RDKit          3D
Hopeaphenol
110121  0  0  0  0  0  0  0  0999 V2000
    8.7010    1.3356   -1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    1.3344   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    0.3299   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    0.3259    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    1.2829    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.4255    2.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6096    2.8224    1.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    2.8508    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    3.8468   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.6155   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    4.6718   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424    2.3551   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.3168   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    1.5802    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.7481    1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.6913    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.2482    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -2.5976    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -3.1604    3.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3702    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.8041    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -3.6594   -0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -1.4248    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.1250   -0.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0014   -1.1678   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.2743   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -0.3010   -3.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -1.2518   -4.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.3093   -5.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -2.1433   -4.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.0952   -2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    0.0618   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.0581    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    1.2552    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    2.1903    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    3.5114    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    4.3450    2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    3.9932    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    3.0870   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.7425   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.0124   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -0.2273   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -0.3560   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8665   -1.3378   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -1.4874   -0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008   -2.1792    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -2.0260    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -2.9036    1.3833 O   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

(8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=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/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1

InChI Key

YQQUILZPDYJDQJ-ZFGQVWOOSA-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
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Not Available

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	6.06	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	93.03 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
AllCCS	[M+H]+	289.939	32859911
AllCCS	[M+H-H2O]+	290.048	32859911
AllCCS	[M+Na]+	289.753	32859911
AllCCS	[M+NH4]+	289.8	32859911
AllCCS	[M-H]-	237.107	32859911
AllCCS	[M+Na-2H]-	241.008	32859911
AllCCS	[M+HCOO]-	245.395	32859911
DeepCCS	[M-2H]-	322.789	30932474
DeepCCS	[M+Na]+	296.809	30932474

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 - Hopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000029-53fca5de9946ae5de84c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 20V, Positive-QTOF	splash10-06vi-0100200092-b138e85e8a4c1d9f0db7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 40V, Positive-QTOF	splash10-056r-0100009380-2f937e815b9c372731e7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-a36a2278e2213974724f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 20V, Negative-QTOF	splash10-0a4i-0000000049-a34decb6baffa3c963a0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 40V, Negative-QTOF	splash10-004u-3000100190-e187e756dbd96515e203	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 10V, Positive-QTOF	splash10-0a4i-0000000029-48a07c083a41a685cd8b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 20V, Positive-QTOF	splash10-0a4i-0000200039-1d1f50b8c06c7b731902	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 40V, Positive-QTOF	splash10-0pdl-9501000260-6bb04fa196279e7f5c7d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 10V, Negative-QTOF	splash10-0a4i-0000000009-96e2ac3bee01a09f7155	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 20V, Negative-QTOF	splash10-0a4i-0000000129-a1bff5c5485c58a7cf15	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hopeaphenol 40V, Negative-QTOF	splash10-0k97-3000000391-a62e44326961a86f606e	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097296

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Hopeaphenol (HMDB0304690)

MOL for HMDB0304690 (Hopeaphenol)

3D MOL for HMDB0304690 (Hopeaphenol)

3D SDF for HMDB0304690 (Hopeaphenol)

3D-SDF for HMDB0304690 (Hopeaphenol)

PDB for HMDB0304690 (Hopeaphenol)

3D PDB for HMDB0304690 (Hopeaphenol)

SMILES for HMDB0304690 (Hopeaphenol)

INCHI for HMDB0304690 (Hopeaphenol)

Structure for HMDB0304690 (Hopeaphenol)

3D Structure for HMDB0304690 (Hopeaphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra