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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:03:22 UTC

Update Date

2021-09-23 21:03:22 UTC

HMDB ID

HMDB0302837

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Violanthin

Description

Violanthin is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Violanthin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Violanthin can be found in rice, which makes violanthin a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221102D          

 41 45  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  1  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 28 37  1  6  0  0  0
  9 38  1  0  0  0  0
  5 39  1  1  0  0  0
  4 40  1  1  0  0  0
  3 41  1  6  0  0  0
M  END

HMDB0302837
     RDKit          3D
Violanthin
 71 75  0  0  0  0  0  0  0  0999 V2000
    0.8379   -4.5443    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -3.2982    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9045   -2.1279    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.4441    0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2524   -0.2274    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.4271    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.7137    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.6127    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.2569    0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -0.2667   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.0564   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3321   -2.0242   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.2616   -2.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -0.1124   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9511   -0.6514    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2673    0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4451    2.0984   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.1791    1.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8503    0.7057    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.9138    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    2.9758    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.1023    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    3.3678    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    4.4217    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    3.5158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.4261   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.6888   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    3.9578   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    4.2021   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    3.1855   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814    3.4509   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    1.8935   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    1.6755   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.2254   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0447    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.2711   -0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636   -0.7529   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -2.6456   -0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8272   -3.3862   -1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -3.2781    1.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6908   -2.4938    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -4.9370    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -4.4323    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -5.3562    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.4408    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -2.0782   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -2.5413    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.6989    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.6107    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.6178   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -2.6685   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -0.5868   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.0768   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4819    1.7217    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    1.5334   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    2.2020    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.1755    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    3.9006    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    4.5083   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    4.8597   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    5.2201   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    3.5917    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.0769   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    0.6407   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.7432    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.9322   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -2.4066   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -4.1701   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -4.3304    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.7610    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 34 35  1  0
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 40  2  1  0
 35  5  1  0
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 35 22  2  0
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  7 47  1  0
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 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END


  Mrv0541 02241221102D          

 41 45  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  1  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 28 37  1  6  0  0  0
  9 38  1  0  0  0  0
  5 39  1  1  0  0  0
  4 40  1  1  0  0  0
  3 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302837

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

> <INCHI_KEY>
MVOUGOXRXQDXDC-RSPRXDBDSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.21410182615091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.7610427096666663

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.477498958137744

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.76345189928899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730893437341

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999997

> <JCHEM_REFRACTIVITY>
137.60680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
violanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302837
     RDKit          3D
Violanthin
 71 75  0  0  0  0  0  0  0  0999 V2000
    0.8379   -4.5443    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -3.2982    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9045   -2.1279    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.4441    0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2524   -0.2274    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.4271    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.7137    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.6127    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.2569    0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -0.2667   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.0564   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3321   -2.0242   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.2616   -2.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -0.1124   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9511   -0.6514    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2673    0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4451    2.0984   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.1791    1.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8503    0.7057    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.9138    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    2.9758    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.1023    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    3.3678    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    4.4217    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    3.5158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.4261   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.6888   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    3.9578   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    4.2021   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    3.1855   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814    3.4509   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    1.8935   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    1.6755   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.2254   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0447    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.2711   -0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636   -0.7529   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -2.6456   -0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8272   -3.3862   -1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -3.2781    1.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6908   -2.4938    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -4.9370    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -4.4323    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -5.3562    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.4408    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -2.0782   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -2.5413    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.6989    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.6107    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.6178   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -2.6685   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -0.5868   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.0768   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594   -0.2265    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    1.7217    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    1.5334   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    2.2020    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.1755    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    3.9006    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    4.5083   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    4.8597   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    5.2201   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    3.5917    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.0769   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    0.6407   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.7432    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.9322   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -2.4066   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -4.1701   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -4.3304    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.7610    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 35  5  1  0
 18  9  1  0
 35 22  2  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  7 47  1  0
  9 48  1  1
 11 49  1  1
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  1
 19 58  1  0
 21 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   15   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   11                                                            
CONECT   27   10   28   32                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37   28                                                            
CONECT   38    9                                                            
CONECT   39    5                                                            
CONECT   40    4                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0302837
HETATM    1  C1  UNL     1       0.838  -4.544   1.024  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.553  -3.298   1.495  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.905  -2.128   1.308  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.082  -1.444   0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.252  -0.227   0.196  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.093  -0.427   0.362  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.656  -1.714   0.431  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.030   0.613   0.476  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.441   0.257   0.610  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.906  -0.267  -0.654  1.00  0.00           O  
HETATM   11  C8  UNL     1      -5.001  -1.056  -0.339  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.332  -2.024  -1.453  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.626  -1.262  -2.590  1.00  0.00           O  
HETATM   14  C10 UNL     1      -6.167  -0.112  -0.109  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.951  -0.651   0.912  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.680   1.267   0.279  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.445   2.098  -0.802  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.423   1.179   1.146  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.850   0.706   2.437  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.557   1.914   0.413  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.366   2.976   0.507  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.195   2.102   0.244  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.308   3.368   0.174  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.376   4.422   0.254  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.691   3.516   0.000  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.526   2.426  -0.099  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.967   2.689  -0.280  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.445   3.958  -0.394  1.00  0.00           C  
HETATM   29  C20 UNL     1       5.819   4.202  -0.556  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.715   3.186  -0.605  1.00  0.00           C  
HETATM   31  O10 UNL     1       8.081   3.451  -0.769  1.00  0.00           O  
HETATM   32  C22 UNL     1       6.265   1.894  -0.494  1.00  0.00           C  
HETATM   33  C23 UNL     1       4.883   1.676  -0.332  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.012   1.225  -0.028  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.711   1.045   0.136  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.497  -1.271  -0.233  1.00  0.00           C  
HETATM   37  O12 UNL     1       2.664  -0.753  -1.509  1.00  0.00           O  
HETATM   38  C26 UNL     1       3.173  -2.646  -0.292  1.00  0.00           C  
HETATM   39  O13 UNL     1       2.827  -3.386  -1.379  1.00  0.00           O  
HETATM   40  C27 UNL     1       2.995  -3.278   1.040  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.691  -2.494   1.985  1.00  0.00           O  
HETATM   42  H1  UNL     1       0.125  -4.937   1.776  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.293  -4.432   0.080  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.624  -5.356   0.940  1.00  0.00           H  
HETATM   45  H4  UNL     1       1.629  -3.441   2.624  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.612  -2.078  -0.679  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.107  -2.541   0.311  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.456  -0.699   1.241  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.776  -1.611   0.593  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.193  -2.618  -1.146  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.460  -2.668  -1.641  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.895  -0.587  -2.723  1.00  0.00           H  
HETATM   53  H12 UNL     1      -6.742  -0.077  -1.049  1.00  0.00           H  
HETATM   54  H13 UNL     1      -7.859  -0.227   0.809  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.482   1.722   0.907  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.202   1.533  -1.586  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.081   2.202   1.277  1.00  0.00           H  
HETATM   58  H17 UNL     1      -4.093   0.176   2.794  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.358   3.901   0.502  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.079   4.508  -0.052  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.860   4.860  -0.375  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.183   5.220  -0.646  1.00  0.00           H  
HETATM   63  H22 UNL     1       8.693   3.592   0.035  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.957   1.077  -0.531  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.629   0.641  -0.258  1.00  0.00           H  
HETATM   66  H25 UNL     1       3.062  -0.743   0.565  1.00  0.00           H  
HETATM   67  H26 UNL     1       3.613  -0.932  -1.753  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.273  -2.407  -0.390  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.268  -4.170  -1.241  1.00  0.00           H  
HETATM   70  H29 UNL     1       3.356  -4.330   1.084  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.645  -2.761   2.016  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6    6   35
CONECT    6    7    8
CONECT    7   47
CONECT    8    9   20   20
CONECT    9   10   18   48
CONECT   10   11
CONECT   11   12   14   49
CONECT   12   13   50   51
CONECT   13   52
CONECT   14   15   16   53
CONECT   15   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   57
CONECT   19   58
CONECT   20   21   22
CONECT   21   59
CONECT   22   23   35   35
CONECT   23   24   24   25
CONECT   25   26   26   60
CONECT   26   27   34
CONECT   27   28   28   33
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31   32
CONECT   31   63
CONECT   32   33   33   64
CONECT   33   65
CONECT   34   35
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0302837
     RDKit          3D
Violanthin
 71 75  0  0  0  0  0  0  0  0999 V2000
    0.8379   -4.5443    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -3.2982    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9045   -2.1279    1.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -1.4441    0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2524   -0.2274    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.4271    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.7137    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.6127    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.2569    0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -0.2667   -0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.0564   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3321   -2.0242   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.2616   -2.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670   -0.1124   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9511   -0.6514    0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    1.2673    0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4451    2.0984   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.1791    1.1458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8503    0.7057    2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.9138    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    2.9758    0.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    2.1023    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    3.3678    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762    4.4217    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    3.5158    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    2.4261   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.6888   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    3.9578   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    4.2021   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    3.1855   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814    3.4509   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    1.8935   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    1.6755   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.2254   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0447    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -1.2711   -0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6636   -0.7529   -1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -2.6456   -0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8272   -3.3862   -1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -3.2781    1.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6908   -2.4938    1.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -4.9370    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -4.4323    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -5.3562    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.4408    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -2.0782   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -2.5413    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.6989    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -1.6107    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.6178   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602   -2.6685   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -0.5868   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7416   -0.0768   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594   -0.2265    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    1.7217    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    1.5334   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    2.2020    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    0.1755    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    3.9006    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    4.5083   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    4.8597   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    5.2201   -0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932    3.5917    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    1.0769   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    0.6407   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -0.7432    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -0.9322   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -2.4066   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -4.1701   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -4.3304    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.7610    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 35  5  1  0
 18  9  1  0
 35 22  2  0
 33 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  6
  7 47  1  0
  9 48  1  1
 11 49  1  1
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  1
 19 58  1  0
 21 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  6
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one

Traditional Name

violanthin

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

InChI Key

MVOUGOXRXQDXDC-RSPRXDBDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavone (CHEBI:9992 )
flavone C-glycoside (CHEBI:9992 )
flavones (C10196 )
Flavones and Flavonols (C10196 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302837)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.46	ALOGPS
logP	-1.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	247.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.61 m³·mol⁻¹	ChemAxon
Polarizability	55.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	231.546	32859911
AllCCS	[M+H-H2O]+	230.01	32859911
AllCCS	[M+Na]+	233.333	32859911
AllCCS	[M+NH4]+	232.939	32859911
AllCCS	[M-H]-	231.33	32859911
AllCCS	[M+Na-2H]-	233.505	32859911
AllCCS	[M+HCOO]-	236.041	32859911
DeepCCS	[M+H]+	220.775	30932474
DeepCCS	[M-H]-	218.88	30932474
DeepCCS	[M-2H]-	252.606	30932474
DeepCCS	[M+Na]+	226.626	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.3252 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	590.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	55.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.8 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	316.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	976.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	72.7 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	1133.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	587.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	468.6 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	502.6 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 - Violanthin 10V, Positive-QTOF	splash10-01t9-0000190000-32cdacb4cec920dc8759	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 20V, Positive-QTOF	splash10-03dj-2500490000-c28f5c8d19eb7b193284	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 40V, Positive-QTOF	splash10-00mp-3103940000-d9fb7b45ce76d9f477b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 10V, Negative-QTOF	splash10-004i-1000490000-9cabcf99d9c00d388daf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 20V, Negative-QTOF	splash10-0abc-5101980000-151f32a8e849d154dd79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 40V, Negative-QTOF	splash10-000x-9204610000-001c7944f7c6ec7d7bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 10V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 20V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 40V, Positive-QTOF	splash10-03fr-0401960000-5a234e658d2f7ef736ef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 10V, Negative-QTOF	splash10-004i-0000090000-205d908166a11e471cd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 20V, Negative-QTOF	splash10-004i-0000090000-6ecc991f16d1ad27701f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violanthin 40V, Negative-QTOF	splash10-0a4i-0900530000-72a2c6f9d30c8b330d1e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442665

PDB ID

Not Available

ChEBI ID

9992

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Violanthin (HMDB0302837)

MOL for HMDB0302837 (Violanthin)

3D MOL for HMDB0302837 (Violanthin)

3D SDF for HMDB0302837 (Violanthin)

3D-SDF for HMDB0302837 (Violanthin)

PDB for HMDB0302837 (Violanthin)

3D PDB for HMDB0302837 (Violanthin)

SMILES for HMDB0302837 (Violanthin)

INCHI for HMDB0302837 (Violanthin)

Structure for HMDB0302837 (Violanthin)

3D Structure for HMDB0302837 (Violanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra