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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:54 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030603

Secondary Accession Numbers

HMDB30603

Metabolite Identification

Common Name

alpha-Viniferin

Description

alpha-Viniferin, also known as α-viniferin, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. alpha-Viniferin is found, on average, in the highest concentration within common grapes (Vitis vinifera). alpha-Viniferin has also been detected, but not quantified in, alcoholic beverages and fruits. This could make alpha-viniferin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on alpha-Viniferin.

Structure

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

  Mrv0541 05061305222D          

 51 60  0  0  0  0            999 V2000
    6.9251   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    4.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1732   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    5.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    3.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -1.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 21  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
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 26 16  1  0  0  0  0
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 37 34  1  0  0  0  0
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 38 36  1  0  0  0  0
 39 30  1  0  0  0  0
 39 35  1  0  0  0  0
 40 19  1  0  0  0  0
 40 37  1  0  0  0  0
 41 20  1  0  0  0  0
 41 38  1  0  0  0  0
 42 21  1  0  0  0  0
 42 39  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 49 31  1  0  0  0  0
 49 40  1  0  0  0  0
 50 32  1  0  0  0  0
 50 42  1  0  0  0  0
 51 33  1  0  0  0  0
 51 41  1  0  0  0  0
M  END

HMDB0030603
     RDKit          3D
alpha-Viniferin
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.1962    4.3351    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.6732   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    4.2767   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    3.6343   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    2.3304   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.6470   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.5850   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.1932   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    2.3487   -3.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    1.8510   -3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    1.9714   -4.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.1977   -2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.0631   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.5500   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    1.5903   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.6579    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.2208    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.5258    2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    1.1556    3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.8407    2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.4237    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2142   -1.9758   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.2626   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1329    0.5646    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0249    0.5457    2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.6842    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.7468    5.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2894    0.7017    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -0.5018   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5370   -2.9078    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9761   -3.5753    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1772    2.3620   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0904    1.4529   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.3791    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.4840    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    1.6302    5.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    0.8706    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.7740    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -3.8199   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.5416   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.5977   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -3.4414    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -4.1833    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -4.1406    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1368    1.8315   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 51 81  1  0
M  END

  Mrv0541 05061305222D          

 51 60  0  0  0  0            999 V2000
    6.9251   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    4.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0354   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4972   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    4.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    5.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -2.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    3.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021   -1.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 21  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 14  2  0  0  0  0
 26 16  1  0  0  0  0
 27 15  2  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  2  0  0  0  0
 33 18  2  0  0  0  0
 34 29  2  0  0  0  0
 34 31  1  0  0  0  0
 35 28  2  0  0  0  0
 35 32  1  0  0  0  0
 36 30  2  0  0  0  0
 36 33  1  0  0  0  0
 37 28  1  0  0  0  0
 37 34  1  0  0  0  0
 38 29  1  0  0  0  0
 38 36  1  0  0  0  0
 39 30  1  0  0  0  0
 39 35  1  0  0  0  0
 40 19  1  0  0  0  0
 40 37  1  0  0  0  0
 41 20  1  0  0  0  0
 41 38  1  0  0  0  0
 42 21  1  0  0  0  0
 42 39  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 49 31  1  0  0  0  0
 49 40  1  0  0  0  0
 50 32  1  0  0  0  0
 50 42  1  0  0  0  0
 51 33  1  0  0  0  0
 51 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030603

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H

> <INCHI_KEY>
KUTVNHOAKHJJFL-UHFFFAOYSA-N

> <FORMULA>
C42H30O9

> <MOLECULAR_WEIGHT>
678.6822

> <EXACT_MASS>
678.188982558

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69976514740286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
7.674310751

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074977314908914

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.694048874986803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.603864783486621

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
187.75200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-viniferin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030603
     RDKit          3D
alpha-Viniferin
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.1962    4.3351    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.6732   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    4.2767   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    3.6343   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    2.3304   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.6470   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.5850   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.1932   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    2.3487   -3.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    1.8510   -3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    1.9714   -4.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.1977   -2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.0631   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.5500   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    1.5903   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.6579    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.2208    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.5258    2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    1.1556    3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.8407    2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.4237    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.6768    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.6559   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.9758   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.2626   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -3.6943   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -4.9972   -2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -2.8591   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.5520   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.1745   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.2757   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.4937   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.5646    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.4885    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    0.5457    2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.6842    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.7468    5.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.7613    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.7017    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -0.5018   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -2.8796   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -2.8215   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.1258   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -2.1785   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -2.9065    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.9078    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -3.5992    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -3.5753    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.7724    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    1.6878   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    2.3620   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    4.2428    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    5.3013    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    4.1844   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.7114   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    2.8593   -4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    2.7683   -5.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.8057   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.6743   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    2.3078    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    1.2721    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -1.4172    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -1.4457   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -3.9883   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -5.7004   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -3.1167   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.4663    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.4529   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.3791    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.4840    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    1.6302    5.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    0.8706    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.7740    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -3.8199   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.5416   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.5977   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -3.4414    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -4.1833    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -4.1406    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    0.6388   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    1.8315   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 32 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 41 49  1  0
  5 50  1  0
 50 51  2  0
 51  2  1  0
 15  6  1  0
 22 16  1  0
 30 24  1  0
 39 33  1  0
 48 42  1  0
 14  8  1  0
 49 21  1  0
 31 13  1  0
 40 29  1  0
  1 52  1  0
  3 53  1  0
  4 54  1  0
  6 55  1  0
  9 56  1  0
 11 57  1  0
 12 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 31 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 43 75  1  0
 44 76  1  0
 46 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  0
 51 81  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      12.927  -2.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.869  -0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.202  -0.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.540  -1.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.569   7.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.288   6.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.466  -2.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.409  -0.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.461  -1.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.799  -3.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.770   8.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.489   7.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.884   0.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.570  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.243   4.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.257  -3.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.830   2.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.611   4.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.128  -1.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.742  -0.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.828   6.187   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.207  -1.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.260  -3.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.230   8.820   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.077   1.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.817  -2.855   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.803   5.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.444   0.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.763  -0.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.491   3.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.450  -2.426   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.390   3.419   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.858   3.042   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.203  -0.906   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.197   2.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.298   2.496   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.657  -0.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.010   0.984   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.031   3.450   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.588  -1.625   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.483   0.789   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.626   4.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.747  -1.491   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.519  -4.611   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.432  10.137   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.517   0.807   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.624  -3.829   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.556   7.056   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.711  -2.890   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.161   4.742   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.826   2.182   0.000  0.00  0.00           O+0
CONECT    1    7   19                                                       
CONECT    2    8   19                                                       
CONECT    3    9   20                                                       
CONECT    4   10   20                                                       
CONECT    5   11   21                                                       
CONECT    6   12   21                                                       
CONECT    7    1   22                                                       
CONECT    8    2   22                                                       
CONECT    9    3   23                                                       
CONECT   10    4   23                                                       
CONECT   11    5   24                                                       
CONECT   12    6   24                                                       
CONECT   13   25   28                                                       
CONECT   14   26   29                                                       
CONECT   15   27   30                                                       
CONECT   16   26   31                                                       
CONECT   17   25   32                                                       
CONECT   18   27   33                                                       
CONECT   19    1    2   40                                                  
CONECT   20    3    4   41                                                  
CONECT   21    5    6   42                                                  
CONECT   22    7    8   43                                                  
CONECT   23    9   10   44                                                  
CONECT   24   11   12   45                                                  
CONECT   25   13   17   46                                                  
CONECT   26   14   16   47                                                  
CONECT   27   15   18   48                                                  
CONECT   28   13   35   37                                                  
CONECT   29   14   34   38                                                  
CONECT   30   15   36   39                                                  
CONECT   31   16   34   49                                                  
CONECT   32   17   35   50                                                  
CONECT   33   18   36   51                                                  
CONECT   34   29   31   37                                                  
CONECT   35   28   32   39                                                  
CONECT   36   30   33   38                                                  
CONECT   37   28   34   40                                                  
CONECT   38   29   36   41                                                  
CONECT   39   30   35   42                                                  
CONECT   40   19   37   49                                                  
CONECT   41   20   38   51                                                  
CONECT   42   21   39   50                                                  
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   31   40                                                       
CONECT   50   32   42                                                       
CONECT   51   33   41                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  120    0
END

COMPND    HMDB0030603
HETATM    1  O1  UNL     1      -6.196   4.335   0.522  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.095   3.673  -0.040  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.866   4.277  -0.211  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.789   3.634  -0.759  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.912   2.330  -1.166  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.740   1.647  -1.755  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.187   2.585  -2.727  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.154   2.193  -2.912  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.038   2.349  -3.990  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.319   1.851  -3.899  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.240   1.971  -4.924  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.694   1.198  -2.716  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.796   1.063  -1.676  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.544   1.550  -1.758  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.554   1.590  -0.813  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.611   0.658   0.282  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.851   1.221   1.559  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.926   0.526   2.717  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.168   1.156   3.956  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.764  -0.841   2.696  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.530  -1.424   1.472  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.455  -0.677   0.286  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.205  -1.656  -0.766  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.214  -1.976  -1.045  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.489  -3.263  -1.522  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.783  -3.694  -1.814  1.00  0.00           C  
HETATM   27  O5  UNL     1       3.005  -4.997  -2.288  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.850  -2.859  -1.644  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.576  -1.552  -1.163  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.287  -1.174  -0.890  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.281   0.276  -0.474  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.721   0.494  -0.182  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.133   0.565   1.214  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.504   0.489   1.476  1.00  0.00           C  
HETATM   35  C30 UNL     1       6.025   0.546   2.740  1.00  0.00           C  
HETATM   36  C31 UNL     1       5.167   0.684   3.804  1.00  0.00           C  
HETATM   37  O6  UNL     1       5.670   0.747   5.121  1.00  0.00           O  
HETATM   38  C32 UNL     1       3.816   0.761   3.573  1.00  0.00           C  
HETATM   39  C33 UNL     1       3.289   0.702   2.273  1.00  0.00           C  
HETATM   40  O7  UNL     1       4.414  -0.502  -0.899  1.00  0.00           O  
HETATM   41  C34 UNL     1      -0.885  -2.880  -0.153  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.352  -2.821  -0.114  1.00  0.00           C  
HETATM   43  C36 UNL     1      -3.135  -2.126  -0.988  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.527  -2.179  -0.859  1.00  0.00           C  
HETATM   45  C38 UNL     1      -5.159  -2.907   0.120  1.00  0.00           C  
HETATM   46  O8  UNL     1      -6.537  -2.908   0.181  1.00  0.00           O  
HETATM   47  C39 UNL     1      -4.341  -3.599   0.989  1.00  0.00           C  
HETATM   48  C40 UNL     1      -2.976  -3.575   0.899  1.00  0.00           C  
HETATM   49  O9  UNL     1      -0.337  -2.772   1.177  1.00  0.00           O  
HETATM   50  C41 UNL     1      -4.117   1.688  -1.016  1.00  0.00           C  
HETATM   51  C42 UNL     1      -5.177   2.362  -0.462  1.00  0.00           C  
HETATM   52  H1  UNL     1      -6.266   4.243   1.533  1.00  0.00           H  
HETATM   53  H2  UNL     1      -3.766   5.301   0.105  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.844   4.184  -0.861  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.022   0.711  -2.209  1.00  0.00           H  
HETATM   56  H5  UNL     1       0.699   2.859  -4.878  1.00  0.00           H  
HETATM   57  H6  UNL     1       3.874   2.768  -5.004  1.00  0.00           H  
HETATM   58  H7  UNL     1       3.691   0.806  -2.635  1.00  0.00           H  
HETATM   59  H8  UNL     1      -0.540   2.674  -0.416  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.991   2.308   1.632  1.00  0.00           H  
HETATM   61  H10 UNL     1      -2.135   1.272   4.270  1.00  0.00           H  
HETATM   62  H11 UNL     1      -0.820  -1.417   3.629  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.739  -1.446  -1.712  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.728  -3.988  -1.729  1.00  0.00           H  
HETATM   65  H14 UNL     1       3.171  -5.700  -1.563  1.00  0.00           H  
HETATM   66  H15 UNL     1       4.870  -3.117  -1.845  1.00  0.00           H  
HETATM   67  H16 UNL     1       1.695   0.466   0.420  1.00  0.00           H  
HETATM   68  H17 UNL     1       4.090   1.453  -0.706  1.00  0.00           H  
HETATM   69  H18 UNL     1       6.194   0.379   0.651  1.00  0.00           H  
HETATM   70  H19 UNL     1       7.081   0.484   2.900  1.00  0.00           H  
HETATM   71  H20 UNL     1       5.912   1.630   5.533  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.157   0.871   4.440  1.00  0.00           H  
HETATM   73  H22 UNL     1       2.226   0.774   2.215  1.00  0.00           H  
HETATM   74  H23 UNL     1      -0.516  -3.820  -0.538  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.681  -1.542  -1.767  1.00  0.00           H  
HETATM   76  H25 UNL     1      -5.098  -1.598  -1.591  1.00  0.00           H  
HETATM   77  H26 UNL     1      -7.034  -3.441   0.898  1.00  0.00           H  
HETATM   78  H27 UNL     1      -4.833  -4.183   1.778  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.363  -4.141   1.614  1.00  0.00           H  
HETATM   80  H29 UNL     1      -4.221   0.639  -1.345  1.00  0.00           H  
HETATM   81  H30 UNL     1      -6.137   1.831  -0.348  1.00  0.00           H  
CONECT    1    2   52
CONECT    2    3    3   51
CONECT    3    4   53
CONECT    4    5    5   54
CONECT    5    6   50
CONECT    6    7   15   55
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   56
CONECT   10   11   12   12
CONECT   11   57
CONECT   12   13   58
CONECT   13   14   14   31
CONECT   14   15
CONECT   15   16   59
CONECT   16   17   17   22
CONECT   17   18   60
CONECT   18   19   20   20
CONECT   19   61
CONECT   20   21   62
CONECT   21   22   22   49
CONECT   22   23
CONECT   23   24   41   63
CONECT   24   25   25   30
CONECT   25   26   64
CONECT   26   27   28   28
CONECT   27   65
CONECT   28   29   66
CONECT   29   30   30   40
CONECT   30   31
CONECT   31   32   67
CONECT   32   33   40   68
CONECT   33   34   34   39
CONECT   34   35   69
CONECT   35   36   36   70
CONECT   36   37   38
CONECT   37   71
CONECT   38   39   39   72
CONECT   39   73
CONECT   41   42   49   74
CONECT   42   43   43   48
CONECT   43   44   75
CONECT   44   45   45   76
CONECT   45   46   47
CONECT   46   77
CONECT   47   48   48   78
CONECT   48   79
CONECT   50   51   51   80
CONECT   51   81
END

HMDB0030603
     RDKit          3D
alpha-Viniferin
 81 90  0  0  0  0  0  0  0  0999 V2000
   -6.1962    4.3351    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.6732   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    4.2767   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    3.6343   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    2.3304   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    1.6470   -1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.5850   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.1932   -2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    2.3487   -3.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    1.8510   -3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    1.9714   -4.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.1977   -2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.0631   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.5500   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    1.5903   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.6579    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    1.2208    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.5258    2.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    1.1556    3.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.8407    2.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.4237    1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.6768    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.6559   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -1.9758   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.2626   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -3.6943   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -4.9972   -2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -2.8591   -1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -1.5520   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.1745   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.2757   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.4937   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.5646    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.4885    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    0.5457    2.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.6842    3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.7468    5.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.7613    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.7017    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -0.5018   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -2.8796   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -2.8215   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.1258   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -2.1785   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589   -2.9065    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.9078    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -3.5992    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -3.5753    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.7724    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    1.6878   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    2.3620   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    4.2428    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665    5.3013    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    4.1844   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.7114   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    2.8593   -4.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    2.7683   -5.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.8057   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.6743   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    2.3078    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    1.2721    4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -1.4172    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -1.4457   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -3.9883   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -5.7004   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -3.1167   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.4663    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.4529   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.3791    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.4840    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    1.6302    5.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    0.8706    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.7740    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -3.8199   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.5416   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975   -1.5977   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -3.4414    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -4.1833    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -4.1406    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    0.6388   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    1.8315   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 51 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Viniferin	Generator
Α-viniferin	Generator
(+)-alpha-Viniferin	HMDB

Chemical Formula

C₄₂H₃₀O₉

Average Molecular Weight

678.6822

Monoisotopic Molecular Weight

678.188982558

IUPAC Name

3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol

Traditional Name

α-viniferin

CAS Registry Number

62218-13-7

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H

InChI Key

KUTVNHOAKHJJFL-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
Coumaran
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

a small molecule (CPD-6961 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030603)
Cell membrane (HMDB: HMDB0030603)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030603)

Source

Endogenous

Endogenous (HMDB: HMDB0030603)

Plant

Plant (HMDB: HMDB0030603)

Exogenous

Food

Food (HMDB: HMDB0030603)

Fruit

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030603)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0030603)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.91	ALOGPS
logP	7.67	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.75 m³·mol⁻¹	ChemAxon
Polarizability	70.7 Å³	ChemAxon
Number of Rings	10	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
DarkChem	[M+H]+	252.658	31661259
DarkChem	[M-H]-	244.067	31661259
DeepCCS	[M+H]+	247.317	30932474
DeepCCS	[M-H]-	245.435	30932474
DeepCCS	[M-2H]-	279.464	30932474
DeepCCS	[M+Na]+	253.297	30932474
AllCCS	[M+H]+	257.7	32859911
AllCCS	[M+H-H2O]+	256.8	32859911
AllCCS	[M+NH4]+	258.4	32859911
AllCCS	[M+Na]+	258.6	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	215.5	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Viniferin	OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1	9273.7	Standard polar	33892256
alpha-Viniferin	OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1	4602.1	Standard non polar	33892256
alpha-Viniferin	OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1	7147.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-4200029000-03f021243cb373600eb5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Viniferin 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 - alpha-Viniferin 10V, Positive-QTOF	splash10-004i-0000019000-e2c9aefd7e9115d306ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Positive-QTOF	splash10-004i-0200039000-8d142f0848abbe0c1647	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Positive-QTOF	splash10-001j-0100921000-5d8cab6601bcdd75b559	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 10V, Positive-QTOF	splash10-004i-0000019000-e2c9aefd7e9115d306ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Positive-QTOF	splash10-004i-0200039000-8d142f0848abbe0c1647	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Positive-QTOF	splash10-001j-0100921000-5d8cab6601bcdd75b559	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 10V, Negative-QTOF	splash10-004i-0000009000-4e98dbb197fb2a045c17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Negative-QTOF	splash10-004i-0000009000-de2cb3164995780b4196	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Negative-QTOF	splash10-0006-9110155000-7f0f79e5a0bb9b3d9d18	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 10V, Negative-QTOF	splash10-004i-0000009000-4e98dbb197fb2a045c17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Negative-QTOF	splash10-004i-0000009000-de2cb3164995780b4196	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Negative-QTOF	splash10-0006-9110155000-7f0f79e5a0bb9b3d9d18	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 10V, Positive-QTOF	splash10-004i-0000029000-91de57cbd8cae090c5de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Positive-QTOF	splash10-004i-0000039000-e5914750ff6fb21b02e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Positive-QTOF	splash10-0a4i-9700041000-4e8f8eef8d6a41480de8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 10V, Negative-QTOF	splash10-004i-0000009000-e70c3343b59125b55f70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 20V, Negative-QTOF	splash10-004i-0000019000-5572391f6180010c4ac6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Viniferin 40V, Negative-QTOF	splash10-052f-6000196000-7feb751e27c1bcdc854b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002497

KNApSAcK ID

C00015693

Chemspider ID

333272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alpha-Viniferin

METLIN ID

Not Available

PubChem Compound

375682

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chung EY, Kim BH, Lee MK, Yun YP, Lee SH, Min KR, Kim Y: Anti-inflammatory effect of the oligomeric stilbene alpha-Viniferin and its mode of the action through inhibition of cyclooxygenase-2 and inducible nitric oxide synthase. Planta Med. 2003 Aug;69(8):710-4. [PubMed:14531020 ]
(). 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

alpha-Viniferin → 3,4,5-trihydroxy-6-{4-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenoxy}oxane-2-carboxylic acid	details
alpha-Viniferin → 6-{[15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

alpha-Viniferin → {4-[7,15,23-trihydroxy-11,19-bis(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-3-yl]phenyl}oxidanesulfonic acid	details

Showing metabocard for alpha-Viniferin (HMDB0030603)

MOL for HMDB0030603 (alpha-Viniferin)

3D MOL for HMDB0030603 (alpha-Viniferin)

3D SDF for HMDB0030603 (alpha-Viniferin)

3D-SDF for HMDB0030603 (alpha-Viniferin)

PDB for HMDB0030603 (alpha-Viniferin)

3D PDB for HMDB0030603 (alpha-Viniferin)

SMILES for HMDB0030603 (alpha-Viniferin)

INCHI for HMDB0030603 (alpha-Viniferin)

Structure for HMDB0030603 (alpha-Viniferin)

3D Structure for HMDB0030603 (alpha-Viniferin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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