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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:59:15 UTC

Update Date

2022-03-07 02:54:42 UTC

HMDB ID

HMDB0035940

Secondary Accession Numbers

HMDB35940

Metabolite Identification

Common Name

Mulberrofuran T

Description

Mulberrofuran T 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 Mulberrofuran T.

Structure

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

  Mrv0541 05061308482D          

 53 58  0  0  0  0            999 V2000
   -2.8278   -4.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    4.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0252   -1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -2.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517   -2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0252   -2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -3.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    1.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0252    0.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 14  8  2  0  0  0  0
 15 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  6  2  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23  7  2  0  0  0  0
 24  5  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 27 21  2  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  1  0  0  0  0
 32 16  1  0  0  0  0
 32 28  1  0  0  0  0
 33 17  1  0  0  0  0
 34 15  1  0  0  0  0
 34 29  2  0  0  0  0
 35 14  1  0  0  0  0
 35 30  2  0  0  0  0
 36 21  1  0  0  0  0
 36 28  2  0  0  0  0
 37 18  1  0  0  0  0
 38 19  2  0  0  0  0
 39 20  2  0  0  0  0
 39 26  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 33  1  0  0  0  0
 41 37  2  0  0  0  0
 41 38  1  0  0  0  0
 42 29  1  0  0  0  0
 42 31  2  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 25  2  0  0  0  0
 44 30  1  0  0  0  0
 45 27  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
 50 38  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  2  0  0  0  0
 53 39  1  0  0  0  0
 53 44  1  0  0  0  0
M  END

HMDB0035940
     RDKit          3D
Mulberrofuran T
 97102  0  0  0  0  0  0  0  0999 V2000
   -8.3965   -0.0125    3.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302    0.8313    2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6079    1.7949    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    0.8010    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -0.1186    3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.0178    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735   -2.1592    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511   -2.5572    2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -2.9240    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -2.5769   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.4078    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.0808   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.9507   -1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.1506   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0633   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.4003   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9668   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.2431   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.2425   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9849   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -1.2168   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.4935   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.6358   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -1.9075   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -1.9791   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -1.7866    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -1.8739    2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.5201    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025   -1.3637    3.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -0.0578    3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    1.0469    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.1903    4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.3784    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -1.4413    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.1963    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.4411    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.1478   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.4050    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.8890   -3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    2.1538   -2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    3.1005   -4.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.4084   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    1.3890   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    1.1481   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.6521   -3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.3526   -4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.5593   -4.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213    0.2775   -5.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8821    1.0585   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    1.3392   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    1.8393   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.6706    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    0.4572    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7924   -0.9482    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408   -0.2016    4.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713    0.5652    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0579    1.1843    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6758    0.4485    3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.7385    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.4024    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -3.8360    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -3.2109   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.3380    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -1.0331   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.6479   -4.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6874   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.5803   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -2.0451   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -2.1831   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1457   -2.0822    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -1.4996    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -2.2088    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.0477    4.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    3.0991    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.8882    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    2.3942    4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663    2.5088    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    1.0852    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905    0.9891    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.2249    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.5879    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.5769   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.6394   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.6510   -4.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    3.9089   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.2930   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    3.4478   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.7577   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.3964   -4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0618   -5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1770   -0.6099   -5.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214    1.2242   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    2.0277   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.0676    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
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 24 25  1  0
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 26 27  1  0
 26 28  1  0
 28 29  1  0
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 31 32  1  0
 31 33  1  0
 28 34  2  0
 34 35  1  0
 20 36  1  0
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 37 38  1  0
 15 39  1  0
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  9 64  1  0
 10 65  1  0
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 51 96  1  0
 53 97  1  0
M  END

  Mrv0541 05061308482D          

 53 58  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035940

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1OC(=C2)C1=CC(O)=C(C2C=C(C)CC(C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C2=C(O)C=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3

> <INCHI_KEY>
XMXZFZDVDCIFKB-UHFFFAOYSA-N

> <FORMULA>
C44H44O9

> <MOLECULAR_WEIGHT>
716.8148

> <EXACT_MASS>
716.298533006

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
79.38623143091928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
10.076007938666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.241354225767036

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.558655708977364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911196952165

> <JCHEM_POLAR_SURFACE_AREA>
171.82

> <JCHEM_REFRACTIVITY>
208.55550000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035940
     RDKit          3D
Mulberrofuran T
 97102  0  0  0  0  0  0  0  0999 V2000
   -8.3965   -0.0125    3.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302    0.8313    2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6079    1.7949    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    0.8010    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -0.1186    3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.0178    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735   -2.1592    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511   -2.5572    2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -2.9240    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -2.5769   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.4078    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.0808   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.9507   -1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.1506   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0633   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.4003   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9668   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.2431   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.2425   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9849   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -1.2168   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.4935   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.6358   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -1.9075   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -1.9791   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -1.7866    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -1.8739    2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2687    1.0469    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.1903    4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.3784    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7418    2.1538   -2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    3.1005   -4.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4829    1.3890   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    1.1481   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.6521   -3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.3526   -4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.5593   -4.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213    0.2775   -5.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1840    0.4572    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5966   -2.0451   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -2.1831   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1457   -2.0822    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -1.4996    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -2.2088    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9062    3.0991    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.8882    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    2.3942    4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0099   -0.2249    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.5879    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.5769   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.6394   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.6510   -4.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    3.9089   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.2930   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    3.4478   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.7577   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.3964   -4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0618   -5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1770   -0.6099   -5.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214    1.2242   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    2.0277   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.0676    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28 34  2  0
 34 35  1  0
 20 36  1  0
 36 37  2  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 11 52  2  0
 52 53  1  0
 52  6  1  0
 43 14  1  0
 50 44  1  0
 37 16  1  0
 35 21  1  0
 34 23  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 14 66  1  0
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 18 68  1  0
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 22 70  1  0
 24 71  1  0
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 27 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
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 33 80  1  0
 33 81  1  0
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 36 83  1  0
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 39 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
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 43 91  1  0
 45 92  1  0
 46 93  1  0
 48 94  1  0
 49 95  1  0
 51 96  1  0
 53 97  1  0
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  C   UNK     0      -5.279  -7.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.063  -9.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.273   7.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.941   7.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.670   4.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.888  -7.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.607   5.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.273  -0.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.670  -3.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.567  -5.908   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.273   4.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.900  -2.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.001  -2.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.607   0.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.321  -4.323   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.670   1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.360   2.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.740   0.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.740   2.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.525   0.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.980  -2.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.743  -8.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.607   6.919   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.900   2.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.060   0.759   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.970   1.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.210  -3.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.670  -1.138   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.712  -4.878   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.273   3.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.536  -2.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.900   0.196   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.590   1.529   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.177  -5.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.607   2.299   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.210  -1.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.280   0.196   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.280   2.863   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.430   1.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.360   0.196   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.050   1.529   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.392  -3.372   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.216  -0.835   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.060   2.299   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -14.980  -5.139   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.497  -6.860   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.941   3.069   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -14.980   0.196   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.280  -1.358   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.050   4.197   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.927  -2.896   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.751  -0.359   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.525   2.775   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   10   22                                                       
CONECT    7   11   23                                                       
CONECT    8   14   25                                                       
CONECT    9   12   27                                                       
CONECT   10    6   29                                                       
CONECT   11    7   30                                                       
CONECT   12    9   28                                                       
CONECT   13   15   31                                                       
CONECT   14    8   35                                                       
CONECT   15   13   34                                                       
CONECT   16   24   32                                                       
CONECT   17   24   33                                                       
CONECT   18   26   37                                                       
CONECT   19   26   38                                                       
CONECT   20   25   39                                                       
CONECT   21   27   36                                                       
CONECT   22    1    2    6                                                  
CONECT   23    3    4    7                                                  
CONECT   24    5   16   17                                                  
CONECT   25    8   20   44                                                  
CONECT   26   18   19   39                                                  
CONECT   27    9   21   45                                                  
CONECT   28   12   32   36                                                  
CONECT   29   10   34   42                                                  
CONECT   30   11   35   44                                                  
CONECT   31   13   42   43                                                  
CONECT   32   16   28   40                                                  
CONECT   33   17   40   41                                                  
CONECT   34   15   29   46                                                  
CONECT   35   14   30   47                                                  
CONECT   36   21   28   48                                                  
CONECT   37   18   41   49                                                  
CONECT   38   19   41   50                                                  
CONECT   39   20   26   53                                                  
CONECT   40   32   33   43                                                  
CONECT   41   33   37   38                                                  
CONECT   42   29   31   51                                                  
CONECT   43   31   40   52                                                  
CONECT   44   25   30   53                                                  
CONECT   45   27                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0035940
HETATM    1  C1  UNL     1      -8.397  -0.013   3.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.730   0.831   2.704  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.608   1.795   1.929  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.470   0.801   2.393  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.467  -0.119   3.006  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.935  -1.018   1.911  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.674  -2.159   1.669  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.751  -2.557   2.441  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.281  -2.924   0.590  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.228  -2.577  -0.195  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.447  -1.408   0.022  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.449  -1.081  -0.914  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.194  -1.951  -1.813  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.628   0.151  -1.030  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.505  -0.063  -1.931  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.853  -0.400  -1.373  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.776  -0.967  -2.280  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.316  -1.243  -3.555  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.074  -1.243  -1.927  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.547  -0.985  -0.665  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.972  -1.217  -0.337  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.929  -1.493  -1.296  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.146  -1.636  -0.650  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.444  -1.907  -1.100  1.00  0.00           C  
HETATM   25  C22 UNL     1       9.433  -1.979  -0.161  1.00  0.00           C  
HETATM   26  C23 UNL     1       9.146  -1.787   1.188  1.00  0.00           C  
HETATM   27  O4  UNL     1      10.195  -1.874   2.129  1.00  0.00           O  
HETATM   28  C24 UNL     1       7.873  -1.520   1.618  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.502  -1.364   3.021  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.777  -0.058   3.624  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.269   1.047   3.174  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.377   2.190   4.173  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.756   1.378   1.817  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.852  -1.441   0.675  1.00  0.00           C  
HETATM   35  O5  UNL     1       5.564  -1.196   0.819  1.00  0.00           O  
HETATM   36  C31 UNL     1       2.654  -0.441   0.216  1.00  0.00           C  
HETATM   37  C32 UNL     1       1.318  -0.148  -0.125  1.00  0.00           C  
HETATM   38  O6  UNL     1       0.514   0.405   0.861  1.00  0.00           O  
HETATM   39  C33 UNL     1      -0.288   0.889  -3.054  1.00  0.00           C  
HETATM   40  C34 UNL     1      -0.742   2.154  -2.959  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.536   3.100  -4.050  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.397   2.408  -1.697  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.483   1.389  -1.422  1.00  0.00           C  
HETATM   44  C38 UNL     1      -3.482   1.148  -2.407  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.291   0.652  -3.652  1.00  0.00           C  
HETATM   46  C40 UNL     1      -4.365   0.353  -4.547  1.00  0.00           C  
HETATM   47  C41 UNL     1      -5.637   0.559  -4.171  1.00  0.00           C  
HETATM   48  O7  UNL     1      -6.721   0.278  -5.022  1.00  0.00           O  
HETATM   49  C42 UNL     1      -5.882   1.058  -2.919  1.00  0.00           C  
HETATM   50  C43 UNL     1      -4.853   1.339  -2.075  1.00  0.00           C  
HETATM   51  O8  UNL     1      -5.124   1.839  -0.835  1.00  0.00           O  
HETATM   52  C44 UNL     1      -3.874  -0.671   1.123  1.00  0.00           C  
HETATM   53  O9  UNL     1      -3.184   0.457   1.429  1.00  0.00           O  
HETATM   54  H1  UNL     1      -8.792  -0.948   3.265  1.00  0.00           H  
HETATM   55  H2  UNL     1      -7.741  -0.202   4.580  1.00  0.00           H  
HETATM   56  H3  UNL     1      -9.271   0.565   4.146  1.00  0.00           H  
HETATM   57  H4  UNL     1      -9.058   1.184   1.100  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.038   2.653   1.537  1.00  0.00           H  
HETATM   59  H6  UNL     1      -9.430   2.180   2.554  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.057   1.489   1.637  1.00  0.00           H  
HETATM   61  H8  UNL     1      -4.676   0.448   3.506  1.00  0.00           H  
HETATM   62  H9  UNL     1      -5.968  -0.739   3.788  1.00  0.00           H  
HETATM   63  H10 UNL     1      -7.277  -3.402   2.234  1.00  0.00           H  
HETATM   64  H11 UNL     1      -5.875  -3.836   0.402  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.955  -3.211  -1.043  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.309   0.338   0.005  1.00  0.00           H  
HETATM   67  H14 UNL     1      -0.773  -1.033  -2.524  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.952  -1.648  -4.227  1.00  0.00           H  
HETATM   69  H16 UNL     1       3.777  -1.687  -2.655  1.00  0.00           H  
HETATM   70  H17 UNL     1       5.778  -1.580  -2.374  1.00  0.00           H  
HETATM   71  H18 UNL     1       8.597  -2.045  -2.145  1.00  0.00           H  
HETATM   72  H19 UNL     1      10.463  -2.183  -0.401  1.00  0.00           H  
HETATM   73  H20 UNL     1      11.146  -2.082   1.836  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.376  -1.500   3.126  1.00  0.00           H  
HETATM   75  H22 UNL     1       7.907  -2.209   3.653  1.00  0.00           H  
HETATM   76  H23 UNL     1       7.487  -0.048   4.743  1.00  0.00           H  
HETATM   77  H24 UNL     1       7.906   3.099   3.740  1.00  0.00           H  
HETATM   78  H25 UNL     1       7.811   1.888   5.082  1.00  0.00           H  
HETATM   79  H26 UNL     1       9.425   2.394   4.429  1.00  0.00           H  
HETATM   80  H27 UNL     1       8.866   2.509   1.726  1.00  0.00           H  
HETATM   81  H28 UNL     1       8.106   1.085   0.989  1.00  0.00           H  
HETATM   82  H29 UNL     1       9.790   0.989   1.718  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.010  -0.225   1.236  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.858   0.588   1.782  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.221   0.577  -3.943  1.00  0.00           H  
HETATM   86  H33 UNL     1      -1.494   3.639  -4.313  1.00  0.00           H  
HETATM   87  H34 UNL     1      -0.104   2.651  -4.965  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.163   3.909  -3.687  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.655   2.293  -0.880  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.765   3.448  -1.552  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.947   1.758  -0.473  1.00  0.00           H  
HETATM   92  H39 UNL     1      -2.370   0.396  -4.086  1.00  0.00           H  
HETATM   93  H40 UNL     1      -4.141  -0.062  -5.534  1.00  0.00           H  
HETATM   94  H41 UNL     1      -7.177  -0.610  -5.055  1.00  0.00           H  
HETATM   95  H42 UNL     1      -6.921   1.224  -2.635  1.00  0.00           H  
HETATM   96  H43 UNL     1      -6.113   2.028  -0.594  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.394   1.068   2.185  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4    4
CONECT    3   57   58   59
CONECT    4    5   60
CONECT    5    6   61   62
CONECT    6    7    7   52
CONECT    7    8    9
CONECT    8   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   52   52
CONECT   12   13   13   14
CONECT   14   15   43   66
CONECT   15   16   39   67
CONECT   16   17   17   37
CONECT   17   18   19
CONECT   18   68
CONECT   19   20   20   69
CONECT   20   21   36
CONECT   21   22   22   35
CONECT   22   23   70
CONECT   23   24   24   34
CONECT   24   25   71
CONECT   25   26   26   72
CONECT   26   27   28
CONECT   27   73
CONECT   28   29   34   34
CONECT   29   30   74   75
CONECT   30   31   31   76
CONECT   31   32   33
CONECT   32   77   78   79
CONECT   33   80   81   82
CONECT   34   35
CONECT   36   37   37   83
CONECT   37   38
CONECT   38   84
CONECT   39   40   40   85
CONECT   40   41   42
CONECT   41   86   87   88
CONECT   42   43   89   90
CONECT   43   44   91
CONECT   44   45   45   50
CONECT   45   46   92
CONECT   46   47   47   93
CONECT   47   48   49
CONECT   48   94
CONECT   49   50   50   95
CONECT   50   51
CONECT   51   96
CONECT   52   53
CONECT   53   97
END

HMDB0035940
     RDKit          3D
Mulberrofuran T
 97102  0  0  0  0  0  0  0  0999 V2000
   -8.3965   -0.0125    3.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302    0.8313    2.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6079    1.7949    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701    0.8010    2.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667   -0.1186    3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350   -1.0178    1.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735   -2.1592    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511   -2.5572    2.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -2.9240    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -2.5769   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.4078    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.0808   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.9507   -1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.1506   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.0633   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -0.4003   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9668   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.2431   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -1.2425   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.9849   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -1.2168   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -1.4935   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.6358   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -1.9075   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -1.9791   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458   -1.7866    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -1.8739    2.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.5201    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025   -1.3637    3.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -0.0578    3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    1.0469    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    2.1903    4.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7560    1.3784    1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -1.4413    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.1963    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.4411    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.1478   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.4050    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.8890   -3.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    2.1538   -2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    3.1005   -4.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.4084   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    1.3890   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    1.1481   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.6521   -3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    0.3526   -4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.5593   -4.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213    0.2775   -5.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8821    1.0585   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    1.3392   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    1.8393   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.6706    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    0.4572    1.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7924   -0.9482    3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408   -0.2016    4.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2713    0.5652    4.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0579    1.1843    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379    2.6534    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4301    2.1798    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0571    1.4887    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    0.4485    3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9683   -0.7385    3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -3.4024    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -3.8360    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -3.2109   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.3380    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -1.0331   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.6479   -4.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6874   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.5803   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -2.0451   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4631   -2.1831   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1457   -2.0822    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3756   -1.4996    3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -2.2088    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.0477    4.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    3.0991    3.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.8882    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    2.3942    4.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8663    2.5088    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    1.0852    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905    0.9891    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.2249    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    0.5879    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.5769   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.6394   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.6510   -4.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    3.9089   -3.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.2930   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    3.4478   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.7577   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.3964   -4.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.0618   -5.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1770   -0.6099   -5.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9214    1.2242   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    2.0277   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.0676    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28 34  2  0
 34 35  1  0
 20 36  1  0
 36 37  2  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 11 52  2  0
 52 53  1  0
 52  6  1  0
 43 14  1  0
 50 44  1  0
 37 16  1  0
 35 21  1  0
 34 23  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 36 83  1  0
 38 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 46 93  1  0
 48 94  1  0
 49 95  1  0
 51 96  1  0
 53 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₄₄O₉

Average Molecular Weight

716.8148

Monoisotopic Molecular Weight

716.298533006

IUPAC Name

2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

Traditional Name

2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol

CAS Registry Number

125882-66-8

SMILES

CC(C)=CCC1=C(O)C=CC2=C1OC(=C2)C1=CC(O)=C(C2C=C(C)CC(C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3

InChI Key

XMXZFZDVDCIFKB-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
7-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
2-phenylbenzofuran
Phenylbenzofuran
Alkyl-phenylketone
Phenylketone
Benzofuran
Benzoyl
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035940)

Source

Endogenous

Endogenous (HMDB: HMDB0035940)

Plant

Plant (HMDB: HMDB0035940)

Exogenous

Food

Food (HMDB: HMDB0035940)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035940)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035940)

Role

Biological role

Energy source (HMDB: HMDB0035940)

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	6.1e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	5.95	ALOGPS
logP	10.08	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.56	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	171.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	208.56 m³·mol⁻¹	ChemAxon
Polarizability	79.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	270.037	31661259
DarkChem	[M-H]-	258.897	31661259
DeepCCS	[M+H]+	266.582	30932474
DeepCCS	[M-H]-	264.847	30932474
DeepCCS	[M-2H]-	298.88	30932474
DeepCCS	[M+Na]+	272.848	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	267.9	32859911
AllCCS	[M+NH4]+	269.7	32859911
AllCCS	[M+Na]+	270.0	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	231.9	32859911
AllCCS	[M+HCOO]-	235.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kdi-3859114300-d542a20e3b760801b8f8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mulberrofuran T GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 10V, Positive-QTOF	splash10-014i-0101149500-b3b9c6ef6d8e5797e0d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 20V, Positive-QTOF	splash10-0cdr-2222249000-da33afbe837e75d04025	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 40V, Positive-QTOF	splash10-06dr-2419374000-7cd41f54b4c62e56c32f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 10V, Negative-QTOF	splash10-014i-0100001900-6d1aec883e6d5674c9e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 20V, Negative-QTOF	splash10-0aos-0425139600-417ecd24fdf99c4cdb29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 40V, Negative-QTOF	splash10-056r-0943004000-4dad4414653c97e83f31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 10V, Positive-QTOF	splash10-0900-0000019200-6da94ce5e21c57bf6d5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 20V, Positive-QTOF	splash10-0a4i-0100019000-94fc15468527cae7860c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 40V, Positive-QTOF	splash10-0ldi-0322829100-92fef6c2cbf46ede79de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 10V, Negative-QTOF	splash10-014i-0000000900-1d159c05aac3c6de61ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 20V, Negative-QTOF	splash10-066s-0101219400-4a2304189ec7694e6ab9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mulberrofuran T 40V, Negative-QTOF	splash10-002k-1000119000-295a3c5410253119c661	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB014743

KNApSAcK ID

C00008104

Chemspider ID

35014051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14583334

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852641

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Mulberrofuran T → 6-(2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-3-hydroxy-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mulberrofuran T → 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mulberrofuran T → 6-(2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-3-methylcyclohex-3-en-1-yl}-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mulberrofuran T → 6-[4-(2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mulberrofuran T → 6-[6-(2-{2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]phenyl}-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-ene-1-carbonyl)-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mulberrofuran T → 6-{[2-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-3,5-dihydroxyphenyl)-7-(3-methylbut-2-en-1-yl)-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Mulberrofuran T (HMDB0035940)

MOL for HMDB0035940 (Mulberrofuran T)

3D MOL for HMDB0035940 (Mulberrofuran T)

3D SDF for HMDB0035940 (Mulberrofuran T)

3D-SDF for HMDB0035940 (Mulberrofuran T)

PDB for HMDB0035940 (Mulberrofuran T)

3D PDB for HMDB0035940 (Mulberrofuran T)

SMILES for HMDB0035940 (Mulberrofuran T)

INCHI for HMDB0035940 (Mulberrofuran T)

Structure for HMDB0035940 (Mulberrofuran T)

3D Structure for HMDB0035940 (Mulberrofuran T)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions