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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:38 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031814

Secondary Accession Numbers

HMDB31814

Metabolite Identification

Common Name

Vitisin C

Description

Vitisin C 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 Vitisin C.

Structure

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


  Mrv0541 05061306082D          

 68 78  0  0  0  0            999 V2000
    5.0160    2.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0714    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207    5.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918    3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412    5.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358    4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    4.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    5.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096    4.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    4.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9153    4.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -3.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    5.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    5.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  2  2  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  2  0  0  0  0
 29  4  2  0  0  0  0
 29  5  1  0  0  0  0
 30  6  2  0  0  0  0
 30  7  1  0  0  0  0
 31  8  2  0  0  0  0
 31  9  1  0  0  0  0
 32  3  1  0  0  0  0
 32 18  2  0  0  0  0
 33 19  2  0  0  0  0
 33 20  1  0  0  0  0
 34 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35 10  2  0  0  0  0
 35 11  1  0  0  0  0
 36 12  2  0  0  0  0
 36 13  1  0  0  0  0
 37 14  2  0  0  0  0
 37 15  1  0  0  0  0
 38 19  1  0  0  0  0
 38 23  2  0  0  0  0
 39 20  2  0  0  0  0
 39 23  1  0  0  0  0
 40 21  1  0  0  0  0
 40 24  2  0  0  0  0
 41 22  2  0  0  0  0
 41 24  1  0  0  0  0
 42 18  1  0  0  0  0
 42 26  2  0  0  0  0
 43 25  2  0  0  0  0
 43 27  1  0  0  0  0
 44 17  1  0  0  0  0
 45 25  1  0  0  0  0
 46 16  1  0  0  0  0
 46 44  2  0  0  0  0
 47 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49 32  1  0  0  0  0
 49 47  2  0  0  0  0
 50 33  1  0  0  0  0
 50 49  1  0  0  0  0
 51 34  1  0  0  0  0
 52 44  1  0  0  0  0
 52 45  1  0  0  0  0
 53 45  2  0  0  0  0
 53 48  1  0  0  0  0
 53 51  1  0  0  0  0
 54 29  1  0  0  0  0
 54 50  1  0  0  0  0
 55 30  1  0  0  0  0
 55 51  1  0  0  0  0
 56 31  1  0  0  0  0
 56 52  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 40  1  0  0  0  0
 63 41  1  0  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 66 46  1  0  0  0  0
 66 56  1  0  0  0  0
 67 47  1  0  0  0  0
 67 54  1  0  0  0  0
 68 48  1  0  0  0  0
 68 55  1  0  0  0  0
M  END

HMDB0031814
     RDKit          3D
Vitisin C
110120  0  0  0  0  0  0  0  0999 V2000
   -7.6271    2.6952   -3.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4097    2.5603   -3.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.6428   -3.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.4624   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    2.2096   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    2.0781   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.0015   -2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.5922   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.8095   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.3031   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.6138    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.0750    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.2221    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.3107    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.0140    3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.4976    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -2.2157    5.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -1.2597    4.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.5413    3.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -0.0829    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.6453    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -0.0703    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -1.3848    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -2.0285   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -3.3483   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -1.3366   -2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -0.0106   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    0.6379   -3.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    0.5970   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    0.8460    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    0.7698    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974    1.9754    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    1.9405   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902    0.7837   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    0.7619   -1.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -0.4013    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -0.3772    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -0.1780    3.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.4076    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.9034   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.8833   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.4111   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.0611   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.2787   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.8626   -3.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -2.8677   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -2.2482   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -1.0147   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.7055   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.1407    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    1.1075    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    1.6833    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    2.9367    3.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.9953    3.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.2515    3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.9095    4.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.8011    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -2.0424   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661   -1.8571   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8855   -1.4103   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208   -1.1939   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1162   -1.4341   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4616   -1.2106   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6979   -1.8803    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -2.0929    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -2.7114   -1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    3.1289   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    3.3180   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3573    3.3227   -3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0482   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.7280   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    2.9693   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    2.3471   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.4833   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.4638    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.7597    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.2204    3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -3.2298    5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259   -1.6108    5.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.6119    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.9770    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -3.9526   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -1.8184   -3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    1.1029   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.6466   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    1.8533    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.9067    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    2.8614   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782    0.5904   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   -1.3001   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807   -1.2960    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306082D          

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M  END
> <DATABASE_ID>
HMDB0031814

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=C(C=C(\C=C\C3=CC(O)=CC4=C3C(C(O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+

> <INCHI_KEY>
WZKKRZSJTLGPHH-HNQUOIGGSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.9255

> <EXACT_MASS>
906.267626808

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
94.4464686546832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
11.076701637333333

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.96347216326454

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.577728289436653

> <JCHEM_PKA_STRONGEST_BASIC>
-5.671535816278518

> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

> <JCHEM_REFRACTIVITY>
255.20750000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031814
     RDKit          3D
Vitisin C
110120  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.363   5.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.448   2.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.770   6.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.933   7.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.212   9.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.428  -1.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.586  -3.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.465   6.995   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.744   9.648   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.522  -2.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.680  -4.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.287   1.453   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.795   3.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.685   8.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.530   5.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.921   5.043   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.705   3.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.253  10.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.202   3.890   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.307   8.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.959  -1.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.931   7.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.065   6.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.370   8.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.149  -4.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.850   4.091   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.241   3.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.846  10.016   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.634   1.732   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.880   0.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.499   9.737   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.338   8.206   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.745   7.580   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.388   0.827   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.775   8.724   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.864  -0.638   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.901   8.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.244  -5.621   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      17.314   3.615   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.096   2.506   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.960  -3.841   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.600  10.921   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.404  -0.638   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.005  10.058   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    3   28                                                       
CONECT    2   16   28                                                       
CONECT    3    1   32                                                       
CONECT    4   10   29                                                       
CONECT    5   11   29                                                       
CONECT    6   12   30                                                       
CONECT    7   13   30                                                       
CONECT    8   14   31                                                       
CONECT    9   15   31                                                       
CONECT   10    4   35                                                       
CONECT   11    5   35                                                       
CONECT   12    6   36                                                       
CONECT   13    7   36                                                       
CONECT   14    8   37                                                       
CONECT   15    9   37                                                       
CONECT   16    2   46                                                       
CONECT   17   28   44                                                       
CONECT   18   32   42                                                       
CONECT   19   33   38                                                       
CONECT   20   33   39                                                       
CONECT   21   34   40                                                       
CONECT   22   34   41                                                       
CONECT   23   38   39                                                       
CONECT   24   40   41                                                       
CONECT   25   43   45                                                       
CONECT   26   42   47                                                       
CONECT   27   43   48                                                       
CONECT   28    1    2   17                                                  
CONECT   29    4    5   54                                                  
CONECT   30    6    7   55                                                  
CONECT   31    8    9   56                                                  
CONECT   32    3   18   49                                                  
CONECT   33   19   20   50                                                  
CONECT   34   21   22   51                                                  
CONECT   35   10   11   57                                                  
CONECT   36   12   13   58                                                  
CONECT   37   14   15   59                                                  
CONECT   38   19   23   60                                                  
CONECT   39   20   23   61                                                  
CONECT   40   21   24   62                                                  
CONECT   41   22   24   63                                                  
CONECT   42   18   26   64                                                  
CONECT   43   25   27   65                                                  
CONECT   44   17   46   52                                                  
CONECT   45   25   52   53                                                  
CONECT   46   16   44   66                                                  
CONECT   47   26   49   67                                                  
CONECT   48   27   53   68                                                  
CONECT   49   32   47   50                                                  
CONECT   50   33   49   54                                                  
CONECT   51   34   53   55                                                  
CONECT   52   44   45   56                                                  
CONECT   53   45   48   51                                                  
CONECT   54   29   50   67                                                  
CONECT   55   30   51   68                                                  
CONECT   56   31   52   66                                                  
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   43                                                            
CONECT   66   46   56                                                       
CONECT   67   47   54                                                       
CONECT   68   48   55                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

COMPND    HMDB0031814
HETATM    1  O1  UNL     1      -7.627   2.695  -3.980  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.410   2.560  -3.343  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.514   1.643  -3.818  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.287   1.462  -3.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.922   2.210  -2.126  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.642   2.078  -1.439  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.530   2.001  -2.272  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.498   1.592  -1.415  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.862   1.809  -1.554  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.714   1.303  -0.567  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.186   0.614   0.499  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.034   0.075   1.542  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.328   0.222   1.527  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.231  -0.311   2.568  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.769  -1.014   3.637  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.647  -1.498   4.609  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.180  -2.216   5.701  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.993  -1.260   4.484  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.499  -0.541   3.399  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.604  -0.083   2.465  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.395   0.645   1.414  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.428  -0.070   0.128  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.796  -1.385   0.035  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.831  -2.029  -1.170  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.196  -3.348  -1.306  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.485  -1.337  -2.326  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.111  -0.011  -2.252  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.774   0.638  -3.437  1.00  0.00           O  
HETATM   29  C24 UNL     1       6.088   0.597  -1.032  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.705   0.846   2.089  1.00  0.00           C  
HETATM   31  C26 UNL     1       8.877   0.770   1.200  1.00  0.00           C  
HETATM   32  C27 UNL     1       9.297   1.975   0.606  1.00  0.00           C  
HETATM   33  C28 UNL     1      10.401   1.941  -0.208  1.00  0.00           C  
HETATM   34  C29 UNL     1      11.090   0.784  -0.452  1.00  0.00           C  
HETATM   35  O6  UNL     1      12.205   0.762  -1.277  1.00  0.00           O  
HETATM   36  C30 UNL     1      10.689  -0.401   0.124  1.00  0.00           C  
HETATM   37  C31 UNL     1       9.590  -0.377   0.938  1.00  0.00           C  
HETATM   38  O7  UNL     1       7.812  -0.178   3.063  1.00  0.00           O  
HETATM   39  C32 UNL     1      -0.194   0.408   0.617  1.00  0.00           C  
HETATM   40  C33 UNL     1      -1.017   0.903  -0.348  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.506   0.883  -0.563  1.00  0.00           C  
HETATM   42  C35 UNL     1      -2.846  -0.411  -1.174  1.00  0.00           C  
HETATM   43  C36 UNL     1      -1.958  -1.061  -1.998  1.00  0.00           C  
HETATM   44  C37 UNL     1      -2.184  -2.279  -2.602  1.00  0.00           C  
HETATM   45  O8  UNL     1      -1.222  -2.863  -3.424  1.00  0.00           O  
HETATM   46  C38 UNL     1      -3.398  -2.868  -2.345  1.00  0.00           C  
HETATM   47  C39 UNL     1      -4.324  -2.248  -1.521  1.00  0.00           C  
HETATM   48  C40 UNL     1      -4.062  -1.015  -0.926  1.00  0.00           C  
HETATM   49  C41 UNL     1      -5.278  -0.705  -0.162  1.00  0.00           C  
HETATM   50  C42 UNL     1      -5.106  -0.141   1.169  1.00  0.00           C  
HETATM   51  C43 UNL     1      -5.618   1.107   1.456  1.00  0.00           C  
HETATM   52  C44 UNL     1      -5.476   1.683   2.719  1.00  0.00           C  
HETATM   53  O9  UNL     1      -5.983   2.937   3.029  1.00  0.00           O  
HETATM   54  C45 UNL     1      -4.811   0.995   3.707  1.00  0.00           C  
HETATM   55  C46 UNL     1      -4.293  -0.251   3.439  1.00  0.00           C  
HETATM   56  O10 UNL     1      -3.632  -0.909   4.458  1.00  0.00           O  
HETATM   57  C47 UNL     1      -4.445  -0.801   2.182  1.00  0.00           C  
HETATM   58  C48 UNL     1      -5.975  -2.042  -0.002  1.00  0.00           C  
HETATM   59  C49 UNL     1      -7.466  -1.857  -0.121  1.00  0.00           C  
HETATM   60  C50 UNL     1      -7.886  -1.410  -1.380  1.00  0.00           C  
HETATM   61  C51 UNL     1      -9.221  -1.194  -1.643  1.00  0.00           C  
HETATM   62  C52 UNL     1     -10.116  -1.434  -0.623  1.00  0.00           C  
HETATM   63  O11 UNL     1     -11.462  -1.211  -0.905  1.00  0.00           O  
HETATM   64  C53 UNL     1      -9.698  -1.880   0.635  1.00  0.00           C  
HETATM   65  C54 UNL     1      -8.348  -2.093   0.881  1.00  0.00           C  
HETATM   66  O12 UNL     1      -5.587  -2.711  -1.166  1.00  0.00           O  
HETATM   67  C55 UNL     1      -4.838   3.129  -1.662  1.00  0.00           C  
HETATM   68  C56 UNL     1      -6.071   3.318  -2.247  1.00  0.00           C  
HETATM   69  H1  UNL     1      -8.357   3.323  -3.732  1.00  0.00           H  
HETATM   70  H2  UNL     1      -5.773   1.048  -4.673  1.00  0.00           H  
HETATM   71  H3  UNL     1      -3.621   0.728  -3.640  1.00  0.00           H  
HETATM   72  H4  UNL     1      -2.475   2.969  -0.776  1.00  0.00           H  
HETATM   73  H5  UNL     1       1.312   2.347  -2.380  1.00  0.00           H  
HETATM   74  H6  UNL     1       2.776   1.483  -0.693  1.00  0.00           H  
HETATM   75  H7  UNL     1       1.573  -0.464   2.353  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.816   0.760   0.728  1.00  0.00           H  
HETATM   77  H9  UNL     1       2.702  -1.220   3.765  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.116  -3.230   5.601  1.00  0.00           H  
HETATM   79  H11 UNL     1       6.726  -1.611   5.208  1.00  0.00           H  
HETATM   80  H12 UNL     1       5.842   1.612   1.264  1.00  0.00           H  
HETATM   81  H13 UNL     1       7.070  -1.977   0.904  1.00  0.00           H  
HETATM   82  H14 UNL     1       7.465  -3.953  -0.567  1.00  0.00           H  
HETATM   83  H15 UNL     1       6.504  -1.818  -3.289  1.00  0.00           H  
HETATM   84  H16 UNL     1       6.502   1.103  -3.948  1.00  0.00           H  
HETATM   85  H17 UNL     1       5.786   1.647  -1.022  1.00  0.00           H  
HETATM   86  H18 UNL     1       7.746   1.853   2.615  1.00  0.00           H  
HETATM   87  H19 UNL     1       8.756   2.907   0.792  1.00  0.00           H  
HETATM   88  H20 UNL     1      10.720   2.861  -0.660  1.00  0.00           H  
HETATM   89  H21 UNL     1      12.078   0.590  -2.269  1.00  0.00           H  
HETATM   90  H22 UNL     1      11.248  -1.300  -0.083  1.00  0.00           H  
HETATM   91  H23 UNL     1       9.281  -1.296   1.405  1.00  0.00           H  
HETATM   92  H24 UNL     1      -0.617  -0.124   1.436  1.00  0.00           H  
HETATM   93  H25 UNL     1      -3.014   1.018   0.429  1.00  0.00           H  
HETATM   94  H26 UNL     1      -0.969  -0.621  -2.230  1.00  0.00           H  
HETATM   95  H27 UNL     1      -0.559  -3.479  -2.929  1.00  0.00           H  
HETATM   96  H28 UNL     1      -3.594  -3.828  -2.812  1.00  0.00           H  
HETATM   97  H29 UNL     1      -6.006  -0.097  -0.786  1.00  0.00           H  
HETATM   98  H30 UNL     1      -6.140   1.646   0.682  1.00  0.00           H  
HETATM   99  H31 UNL     1      -6.472   3.449   2.314  1.00  0.00           H  
HETATM  100  H32 UNL     1      -4.701   1.441   4.686  1.00  0.00           H  
HETATM  101  H33 UNL     1      -4.094  -1.539   5.124  1.00  0.00           H  
HETATM  102  H34 UNL     1      -4.036  -1.789   1.966  1.00  0.00           H  
HETATM  103  H35 UNL     1      -5.707  -2.557   0.939  1.00  0.00           H  
HETATM  104  H36 UNL     1      -7.178  -1.221  -2.185  1.00  0.00           H  
HETATM  105  H37 UNL     1      -9.505  -0.849  -2.627  1.00  0.00           H  
HETATM  106  H38 UNL     1     -11.805  -0.264  -0.714  1.00  0.00           H  
HETATM  107  H39 UNL     1     -10.427  -2.058   1.408  1.00  0.00           H  
HETATM  108  H40 UNL     1      -7.989  -2.434   1.829  1.00  0.00           H  
HETATM  109  H41 UNL     1      -4.600   3.742  -0.798  1.00  0.00           H  
HETATM  110  H42 UNL     1      -6.746   4.056  -1.835  1.00  0.00           H  
CONECT    1    2   69
CONECT    2    3    3   68
CONECT    3    4   70
CONECT    4    5    5   71
CONECT    5    6   67
CONECT    6    7   41   72
CONECT    7    8
CONECT    8    9    9   40
CONECT    9   10   73
CONECT   10   11   11   74
CONECT   11   12   39
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   15   20
CONECT   15   16   77
CONECT   16   17   18   18
CONECT   17   78
CONECT   18   19   79
CONECT   19   20   20   38
CONECT   20   21
CONECT   21   22   30   80
CONECT   22   23   23   29
CONECT   23   24   81
CONECT   24   25   26   26
CONECT   25   82
CONECT   26   27   83
CONECT   27   28   29   29
CONECT   28   84
CONECT   29   85
CONECT   30   31   38   86
CONECT   31   32   32   37
CONECT   32   33   87
CONECT   33   34   34   88
CONECT   34   35   36
CONECT   35   89
CONECT   36   37   37   90
CONECT   37   91
CONECT   39   40   40   92
CONECT   40   41
CONECT   41   42   93
CONECT   42   43   43   48
CONECT   43   44   94
CONECT   44   45   46   46
CONECT   45   95
CONECT   46   47   96
CONECT   47   48   48   66
CONECT   48   49
CONECT   49   50   58   97
CONECT   50   51   51   57
CONECT   51   52   98
CONECT   52   53   54   54
CONECT   53   99
CONECT   54   55  100
CONECT   55   56   57   57
CONECT   56  101
CONECT   57  102
CONECT   58   59   66  103
CONECT   59   60   60   65
CONECT   60   61  104
CONECT   61   62   62  105
CONECT   62   63   64
CONECT   63  106
CONECT   64   65   65  107
CONECT   65  108
CONECT   67   68   68  109
CONECT   68  110
END

HMDB0031814
     RDKit          3D
Vitisin C
110120  0  0  0  0  0  0  0  0999 V2000
   -7.6271    2.6952   -3.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4097    2.5603   -3.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.6428   -3.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    1.4624   -3.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    2.2096   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    2.0781   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.0015   -2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.5922   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.8095   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.3031   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.6138    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    0.0750    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.2221    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -0.3107    2.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.0140    3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.4976    4.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -2.2157    5.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -1.2597    4.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -0.5413    3.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -0.0829    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.6453    1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -0.0703    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -1.3848    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -2.0285   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -3.3483   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -1.3366   -2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -0.0106   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    0.6379   -3.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    0.5970   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    0.8460    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8774    0.7698    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974    1.9754    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4008    1.9405   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902    0.7837   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    0.7619   -1.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -0.4013    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -0.3772    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -0.1780    3.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.4076    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.9034   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.8833   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.4111   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.0611   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.2787   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.8626   -3.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -2.8677   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -2.2482   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -1.0147   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.7055   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.1407    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    1.1075    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    1.6833    2.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    2.9367    3.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.9953    3.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935   -0.2515    3.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.9095    4.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.8011    2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -2.0424   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4661   -1.8571   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8855   -1.4103   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2208   -1.1939   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1162   -1.4341   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4616   -1.2106   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6979   -1.8803    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3484   -2.0929    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -2.7114   -1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    3.1289   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713    3.3180   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3573    3.3227   -3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.0482   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.7280   -3.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    2.9693   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    2.3471   -2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.4833   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.4638    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.7597    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.2204    3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -3.2298    5.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259   -1.6108    5.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    1.6119    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.9770    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -3.9526   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -1.8184   -3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    1.1029   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.6466   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458    1.8533    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.9067    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    2.8614   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782    0.5904   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2481   -1.3001   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807   -1.2960    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -0.1235    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.0175    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.6207   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -3.4787   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -3.8276   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -0.0970   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395    1.6463    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4719    3.4495    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    1.4409    4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -1.5393    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364   -1.7894    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071   -2.5572    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776   -1.2207   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5053   -0.8486   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8052   -0.2642   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4268   -2.0575    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9891   -2.4339    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    3.7420   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7460    4.0556   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitisin C	MeSH

Chemical Formula

C₅₆H₄₂O₁₂

Average Molecular Weight

906.9255

Monoisotopic Molecular Weight

906.267626808

IUPAC Name

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

Traditional Name

CAS Registry Number

180580-73-8

SMILES

OC1=CC=C(C=C1)C1OC2=C(C=C(\C=C\C3=CC(O)=CC4=C3C(C(O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+

InChI Key

WZKKRZSJTLGPHH-HNQUOIGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
1-phenylcoumaran
Stilbene
Benzofuran
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031814)
Cell membrane (HMDB: HMDB0031814)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031814)

Source

Endogenous

Endogenous (HMDB: HMDB0031814)

Exogenous

Food

Food (HMDB: HMDB0031814)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0031814)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.5e-08 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	0.00072 g/L	ALOGPS
logP	6.91	ALOGPS
logP	11.08	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	209.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	255.21 m³·mol⁻¹	ChemAxon
Polarizability	94.45 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	295.719	30932474
DeepCCS	[M-H]-	293.995	30932474
DeepCCS	[M-2H]-	328.029	30932474
DeepCCS	[M+Na]+	302.048	30932474
AllCCS	[M+H]+	291.4	32859911
AllCCS	[M+H-H2O]+	291.4	32859911
AllCCS	[M+NH4]+	291.4	32859911
AllCCS	[M+Na]+	291.4	32859911
AllCCS	[M-H]-	230.6	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	238.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.69 minutes	32390414
Predicted by Siyang on May 30, 2022	19.9497 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2927.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	319.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	660.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1402.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	834.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	260.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1926.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	863.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2266.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	725.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	225.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	93.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 10V, Positive-QTOF	splash10-0a4i-0003141449-bfc157780b6181a2dca0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 20V, Positive-QTOF	splash10-0a4j-0204192281-00ea0b6648f51e94830e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 40V, Positive-QTOF	splash10-0a4r-0400216940-99bc1f98974eab4faf10	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 10V, Negative-QTOF	splash10-0a4i-0000000019-1fe4bac62c0d1a519f5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 20V, Negative-QTOF	splash10-0a4i-1100020289-80a63d630d271d954347	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 40V, Negative-QTOF	splash10-0016-4010120890-dc5f9fd1572b460971ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 10V, Positive-QTOF	splash10-0a4i-0000000109-64706644e69648f9b554	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 20V, Positive-QTOF	splash10-0a4i-0210000169-fd1a48351d55d72aa38c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 40V, Positive-QTOF	splash10-0a4i-9711100340-1096cdfbe0f09c47f312	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 10V, Negative-QTOF	splash10-0a4i-0000000109-6a9dfb410f09c233c25d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 20V, Negative-QTOF	splash10-0a4j-0110001829-1c6c7b3650674d2fce5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin C 40V, Negative-QTOF	splash10-0006-4222001292-68321372cbf6222fe96a	2021-09-24	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

FDB008489

KNApSAcK ID

C00057976

Chemspider ID

35013384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitisin C

METLIN ID

Not Available

PubChem Compound

122370780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Vitisin C (HMDB0031814)

MOL for HMDB0031814 (Vitisin C)

3D MOL for HMDB0031814 (Vitisin C)

3D SDF for HMDB0031814 (Vitisin C)

3D-SDF for HMDB0031814 (Vitisin C)

PDB for HMDB0031814 (Vitisin C)

3D PDB for HMDB0031814 (Vitisin C)

SMILES for HMDB0031814 (Vitisin C)

INCHI for HMDB0031814 (Vitisin C)

Structure for HMDB0031814 (Vitisin C)

3D Structure for HMDB0031814 (Vitisin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra