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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:22:45 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038095

Secondary Accession Numbers

HMDB38095

Metabolite Identification

Common Name

Petanin

Description

Petanin belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Petanin has been detected, but not quantified in, garden tomato (var.) and potatos (Solanum tuberosum). This could make petanin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Petanin.

Structure

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


  Mrv0541 05061310132D          

 66 72  0  0  0  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    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
    6.4302    3.7125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    4.2868    3.3000    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  1  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 24 21  1  0  0  0  0
 25 10  2  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
  8 29  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 16  1  0  0  0  0
 39 35  1  0  0  0  0
 40 18  1  0  0  0  0
 40 26  2  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 14  1  0  0  0  0
 45 19  1  0  0  0  0
 46 20  1  0  0  0  0
 47 22  1  0  0  0  0
 48 29  2  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 52 33  1  0  0  0  0
 53 34  1  0  0  0  0
 54 35  1  0  0  0  0
 55 36  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 58  2  1  0  0  0  0
 58 25  1  0  0  0  0
 59 15  1  0  0  0  0
 59 41  1  0  0  0  0
 60 16  1  0  0  0  0
 60 41  1  0  0  0  0
 61 23  2  0  0  0  0
 61 40  1  0  0  0  0
 62 24  1  0  0  0  0
 62 42  1  0  0  0  0
 63 26  1  0  0  0  0
 63 43  1  0  0  0  0
 64 27  1  0  0  0  0
 64 42  1  0  0  0  0
 65 28  1  0  0  0  0
 65 43  1  0  0  0  0
 66 29  1  0  0  0  0
 66 39  1  0  0  0  0
M  CHG  1  61   1
M  END

HMDB0038095
     RDKit          3D
Petanin
115121  0  0  0  0  0  0  0  0999 V2000
   -5.9670   -6.9217   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -7.2446   -0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -6.2239   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -4.9034   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -3.8765    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.5404    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208   -2.4348    0.7553 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.3316   -1.2839    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081   -1.2361    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3472   -0.0324    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    0.0242    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735    1.1620    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    1.1425    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    2.2940    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    3.5447    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    4.1821   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    5.2343   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2384    4.8284   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0915    5.9229   -1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    5.8557    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6992    7.2227    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    5.7123    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366    5.6830    2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    4.4971    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.8928    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.1059    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.1469    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -1.4210    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.3732    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.7508   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.1015    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9266    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -2.1310    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.1979    2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.6554    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -1.0727    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.9140    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -1.9947    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.4843    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    0.6728    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    1.5808    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.2324    2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    1.7676    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0948    1.1119   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4302    1.3654   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3082    2.2911   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2354    1.8860   -2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797    0.7318   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    0.5692   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.9990    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    2.2906    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8287    1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    1.5595    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.5398   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1971   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -1.6877   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.7184   -3.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.7252   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -2.8710   -2.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.2782    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -5.5925    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -5.9544    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -6.5827    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -7.9124    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -7.7608   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551   -6.6644   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -6.0486   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -4.6212   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -2.1971    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2389   -0.8257    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4880    6.0273   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0105    5.5916   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9395   -2.8542    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.9920    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.6966    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.9868    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.0967    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -1.0499    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9184   -2.9530    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.9515   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    1.1442    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    2.5044    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381    0.3647   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57108  1  0
 58109  1  0
 59110  1  0
 60111  1  0
 61112  1  0
 62113  1  0
 64114  1  0
 66115  1  0
M  CHG  1   7   1
M  END


  Mrv0541 05061310132D          

 66 72  0  0  0  0            999 V2000
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M  CHG  1  61   1
M  END
> <DATABASE_ID>
HMDB0038095

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(C)C(OC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1

> <INCHI_KEY>
BXEZTCOKOLHMKY-UHFFFAOYSA-O

> <FORMULA>
C43H49O23

> <MOLECULAR_WEIGHT>
933.8354

> <EXACT_MASS>
933.266462874

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
91.59848802692234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-0.14640000000000386

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.394757045557226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.662426303502877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691545854852045

> <JCHEM_POLAR_SURFACE_AREA>
367.04000000000013

> <JCHEM_REFRACTIVITY>
227.28330000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038095
     RDKit          3D
Petanin
115121  0  0  0  0  0  0  0  0999 V2000
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   -3.8328   -3.8765    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5454    2.4465   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9551    1.6729   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0126    5.5236    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    4.0477    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    5.7081    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.7609    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.8542    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.9920    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.6966    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.9868    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.0967    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -1.0499    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -2.0750    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -2.9530    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.9515   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    1.1442    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    2.5044    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381    0.3647   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156    2.9183    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142    3.1928   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3393    2.5492   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    0.1185   -3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965   -0.1792   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.3246   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    2.6986   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.1963    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    1.8776    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -2.1455   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.0145   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.6702   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.0326   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.8687   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.6375   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -3.4960    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -5.2531    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -8.6402    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 66115  1  0
M  CHG  1   7   1
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      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.340  11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   62  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   58                                                            
CONECT    3    6   17                                                       
CONECT    4    7   17                                                       
CONECT    5    8   17                                                       
CONECT    6    3   19                                                       
CONECT    7    4   19                                                       
CONECT    8    5   29                                                       
CONECT    9   18   22                                                       
CONECT   10   18   25                                                       
CONECT   11   20   23                                                       
CONECT   12   20   24                                                       
CONECT   13   21   26                                                       
CONECT   14   27   44                                                       
CONECT   15   28   59                                                       
CONECT   16    1   39   60                                                  
CONECT   17    3    4    5                                                  
CONECT   18    9   10   40                                                  
CONECT   19    6    7   45                                                  
CONECT   20   11   12   46                                                  
CONECT   21   13   23   24                                                  
CONECT   22    9   30   47                                                  
CONECT   23   11   21   61                                                  
CONECT   24   12   21   62                                                  
CONECT   25   10   30   58                                                  
CONECT   26   13   40   63                                                  
CONECT   27   14   31   64                                                  
CONECT   28   15   32   65                                                  
CONECT   29    8   48   66                                                  
CONECT   30   22   25   49                                                  
CONECT   31   27   33   50                                                  
CONECT   32   28   34   51                                                  
CONECT   33   31   36   52                                                  
CONECT   34   32   37   53                                                  
CONECT   35   38   39   54                                                  
CONECT   36   33   42   55                                                  
CONECT   37   34   43   56                                                  
CONECT   38   35   41   57                                                  
CONECT   39   16   35   66                                                  
CONECT   40   18   26   61                                                  
CONECT   41   38   59   60                                                  
CONECT   42   36   62   64                                                  
CONECT   43   37   63   65                                                  
CONECT   44   14                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58    2   25                                                       
CONECT   59   15   41                                                       
CONECT   60   16   41                                                       
CONECT   61   23   40                                                       
CONECT   62   24   42                                                       
CONECT   63   26   43                                                       
CONECT   64   27   42                                                       
CONECT   65   28   43                                                       
CONECT   66   29   39                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

COMPND    HMDB0038095
HETATM    1  C1  UNL     1      -5.967  -6.922  -1.494  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.844  -7.245  -0.705  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.172  -6.224  -0.057  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.530  -4.903  -0.117  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.833  -3.877   0.543  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.410  -2.540   0.525  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.721  -2.435   0.755  1.00  0.00           O1+
HETATM    8  C6  UNL     1      -6.332  -1.284   0.763  1.00  0.00           C  
HETATM    9  C7  UNL     1      -7.708  -1.236   1.009  1.00  0.00           C  
HETATM   10  C8  UNL     1      -8.347  -0.032   1.018  1.00  0.00           C  
HETATM   11  O3  UNL     1      -9.724   0.024   1.259  1.00  0.00           O  
HETATM   12  C9  UNL     1      -7.673   1.162   0.789  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.329   1.142   0.546  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.606   2.294   0.313  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.176   3.545   0.330  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.075   4.182  -0.916  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.981   5.234  -0.995  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.238   4.828  -1.737  1.00  0.00           C  
HETATM   19  O6  UNL     1      -9.091   5.923  -1.772  1.00  0.00           O  
HETATM   20  C14 UNL     1      -7.358   5.856   0.302  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.699   7.223   0.118  1.00  0.00           O  
HETATM   22  C15 UNL     1      -6.377   5.712   1.416  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.037   5.683   2.667  1.00  0.00           O  
HETATM   24  C16 UNL     1      -5.486   4.497   1.311  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.246   4.893   0.801  1.00  0.00           O  
HETATM   26  C17 UNL     1      -5.677  -0.106   0.539  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.342  -0.147   0.295  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.670  -1.421   0.283  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.411  -1.373   0.023  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.178  -1.751  -0.205  1.00  0.00           C  
HETATM   31  O11 UNL     1      -0.127  -1.102   0.501  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.000  -1.927   0.339  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.827  -2.131   1.534  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.517  -1.198   2.184  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.646  -0.655   1.712  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.762  -1.073   2.520  1.00  0.00           O  
HETATM   37  C24 UNL     1       5.943  -0.914   1.858  1.00  0.00           C  
HETATM   38  C25 UNL     1       6.215  -1.995   0.849  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.141   0.484   1.346  1.00  0.00           C  
HETATM   40  O14 UNL     1       7.380   0.673   0.742  1.00  0.00           O  
HETATM   41  C27 UNL     1       8.329   1.581   1.231  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.996   2.232   2.218  1.00  0.00           O  
HETATM   43  C28 UNL     1       9.650   1.768   0.628  1.00  0.00           C  
HETATM   44  C29 UNL     1      10.095   1.112  -0.416  1.00  0.00           C  
HETATM   45  C30 UNL     1      11.430   1.365  -0.946  1.00  0.00           C  
HETATM   46  C31 UNL     1      12.308   2.291  -0.466  1.00  0.00           C  
HETATM   47  C32 UNL     1      13.545   2.446  -1.001  1.00  0.00           C  
HETATM   48  C33 UNL     1      13.955   1.673  -2.048  1.00  0.00           C  
HETATM   49  O16 UNL     1      15.235   1.886  -2.546  1.00  0.00           O  
HETATM   50  C34 UNL     1      13.080   0.732  -2.547  1.00  0.00           C  
HETATM   51  C35 UNL     1      11.836   0.569  -2.017  1.00  0.00           C  
HETATM   52  C36 UNL     1       4.938   0.999   0.572  1.00  0.00           C  
HETATM   53  O17 UNL     1       5.119   2.291   0.207  1.00  0.00           O  
HETATM   54  C37 UNL     1       3.793   0.829   1.618  1.00  0.00           C  
HETATM   55  O18 UNL     1       2.711   1.559   1.257  1.00  0.00           O  
HETATM   56  C38 UNL     1       1.618  -1.540  -0.948  1.00  0.00           C  
HETATM   57  O19 UNL     1       2.021  -0.197  -1.000  1.00  0.00           O  
HETATM   58  C39 UNL     1       0.599  -1.688  -2.056  1.00  0.00           C  
HETATM   59  O20 UNL     1       0.869  -0.718  -3.080  1.00  0.00           O  
HETATM   60  C40 UNL     1      -0.816  -1.725  -1.720  1.00  0.00           C  
HETATM   61  O21 UNL     1      -1.405  -2.871  -2.307  1.00  0.00           O  
HETATM   62  C41 UNL     1      -2.753  -4.278   1.264  1.00  0.00           C  
HETATM   63  C42 UNL     1      -2.349  -5.592   1.359  1.00  0.00           C  
HETATM   64  O22 UNL     1      -1.247  -5.954   2.098  1.00  0.00           O  
HETATM   65  C43 UNL     1      -3.056  -6.583   0.698  1.00  0.00           C  
HETATM   66  O23 UNL     1      -2.658  -7.912   0.785  1.00  0.00           O  
HETATM   67  H1  UNL     1      -6.237  -7.761  -2.186  1.00  0.00           H  
HETATM   68  H2  UNL     1      -6.855  -6.664  -0.922  1.00  0.00           H  
HETATM   69  H3  UNL     1      -5.773  -6.049  -2.181  1.00  0.00           H  
HETATM   70  H4  UNL     1      -5.398  -4.621  -0.705  1.00  0.00           H  
HETATM   71  H5  UNL     1      -8.224  -2.197   1.188  1.00  0.00           H  
HETATM   72  H6  UNL     1     -10.239  -0.826   1.421  1.00  0.00           H  
HETATM   73  H7  UNL     1      -8.272   2.054   0.820  1.00  0.00           H  
HETATM   74  H8  UNL     1      -7.249   3.616   0.591  1.00  0.00           H  
HETATM   75  H9  UNL     1      -6.488   6.027  -1.614  1.00  0.00           H  
HETATM   76  H10 UNL     1      -8.766   3.999  -1.253  1.00  0.00           H  
HETATM   77  H11 UNL     1      -7.979   4.576  -2.785  1.00  0.00           H  
HETATM   78  H12 UNL     1     -10.011   5.592  -1.973  1.00  0.00           H  
HETATM   79  H13 UNL     1      -8.312   5.385   0.651  1.00  0.00           H  
HETATM   80  H14 UNL     1      -7.098   7.637  -0.552  1.00  0.00           H  
HETATM   81  H15 UNL     1      -5.770   6.662   1.424  1.00  0.00           H  
HETATM   82  H16 UNL     1      -8.013   5.524   2.509  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.402   4.048   2.306  1.00  0.00           H  
HETATM   84  H18 UNL     1      -4.419   5.708   0.229  1.00  0.00           H  
HETATM   85  H19 UNL     1      -3.794   0.761   0.115  1.00  0.00           H  
HETATM   86  H20 UNL     1      -0.939  -2.854   0.003  1.00  0.00           H  
HETATM   87  H21 UNL     1       0.579  -2.992   0.121  1.00  0.00           H  
HETATM   88  H22 UNL     1       1.183  -2.697   2.282  1.00  0.00           H  
HETATM   89  H23 UNL     1       2.556  -2.987   1.228  1.00  0.00           H  
HETATM   90  H24 UNL     1       3.880  -1.097   0.697  1.00  0.00           H  
HETATM   91  H25 UNL     1       6.751  -1.050   2.643  1.00  0.00           H  
HETATM   92  H26 UNL     1       7.286  -2.075   0.682  1.00  0.00           H  
HETATM   93  H27 UNL     1       5.918  -2.953   1.379  1.00  0.00           H  
HETATM   94  H28 UNL     1       5.575  -1.952  -0.053  1.00  0.00           H  
HETATM   95  H29 UNL     1       6.141   1.144   2.268  1.00  0.00           H  
HETATM   96  H30 UNL     1      10.315   2.504   1.076  1.00  0.00           H  
HETATM   97  H31 UNL     1       9.438   0.365  -0.880  1.00  0.00           H  
HETATM   98  H32 UNL     1      12.016   2.918   0.364  1.00  0.00           H  
HETATM   99  H33 UNL     1      14.214   3.193  -0.591  1.00  0.00           H  
HETATM  100  H34 UNL     1      15.339   2.549  -3.274  1.00  0.00           H  
HETATM  101  H35 UNL     1      13.423   0.119  -3.388  1.00  0.00           H  
HETATM  102  H36 UNL     1      11.197  -0.179  -2.436  1.00  0.00           H  
HETATM  103  H37 UNL     1       4.637   0.325  -0.230  1.00  0.00           H  
HETATM  104  H38 UNL     1       4.310   2.699  -0.149  1.00  0.00           H  
HETATM  105  H39 UNL     1       4.194   1.196   2.609  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.158   1.878   2.024  1.00  0.00           H  
HETATM  107  H41 UNL     1       2.554  -2.145  -1.146  1.00  0.00           H  
HETATM  108  H42 UNL     1       2.421   0.015  -1.897  1.00  0.00           H  
HETATM  109  H43 UNL     1       0.896  -2.670  -2.564  1.00  0.00           H  
HETATM  110  H44 UNL     1       0.244   0.033  -2.822  1.00  0.00           H  
HETATM  111  H45 UNL     1      -1.372  -0.869  -2.145  1.00  0.00           H  
HETATM  112  H46 UNL     1      -1.421  -3.638  -1.708  1.00  0.00           H  
HETATM  113  H47 UNL     1      -2.202  -3.496   1.824  1.00  0.00           H  
HETATM  114  H48 UNL     1      -0.732  -5.253   2.584  1.00  0.00           H  
HETATM  115  H49 UNL     1      -3.167  -8.640   0.303  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4   65
CONECT    4    5   70
CONECT    5    6   62   62
CONECT    6    7    7   28
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   13   73
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   74
CONECT   16   17
CONECT   17   18   20   75
CONECT   18   19   76   77
CONECT   19   78
CONECT   20   21   22   79
CONECT   21   80
CONECT   22   23   24   81
CONECT   23   82
CONECT   24   25   83
CONECT   25   84
CONECT   26   27
CONECT   27   28   28   85
CONECT   28   29
CONECT   29   30
CONECT   30   31   60   86
CONECT   31   32
CONECT   32   33   56   87
CONECT   33   34   88   89
CONECT   34   35
CONECT   35   36   54   90
CONECT   36   37
CONECT   37   38   39   91
CONECT   38   92   93   94
CONECT   39   40   52   95
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44   96
CONECT   44   45   97
CONECT   45   46   46   51
CONECT   46   47   98
CONECT   47   48   48   99
CONECT   48   49   50
CONECT   49  100
CONECT   50   51   51  101
CONECT   51  102
CONECT   52   53   54  103
CONECT   53  104
CONECT   54   55  105
CONECT   55  106
CONECT   56   57   58  107
CONECT   57  108
CONECT   58   59   60  109
CONECT   59  110
CONECT   60   61  111
CONECT   61  112
CONECT   62   63  113
CONECT   63   64   65   65
CONECT   64  114
CONECT   65   66
CONECT   66  115
END

HMDB0038095
     RDKit          3D
Petanin
115121  0  0  0  0  0  0  0  0999 V2000
   -5.9670   -6.9217   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -7.2446   -0.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -6.2239   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -4.9034   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -3.8765    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.5404    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208   -2.4348    0.7553 O   0  0  0  0  0  3  0  0  0  0  0  0
   -6.3316   -1.2839    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7081   -1.2361    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3472   -0.0324    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    0.0242    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735    1.1620    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290    1.1425    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    2.2940    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762    3.5447    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    4.1821   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    5.2343   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2384    4.8284   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0915    5.9229   -1.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    5.8557    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6992    7.2227    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    5.7123    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0366    5.6830    2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4863    4.4971    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.8928    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -0.1059    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -0.1469    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -1.4210    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -1.3732    0.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.7508   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.1015    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -1.9266    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -2.1310    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.1979    2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.6554    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -1.0727    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -0.9140    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -1.9947    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.4843    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    0.6728    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    1.5808    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.2324    2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    1.7676    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0948    1.1119   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4302    1.3654   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3082    2.2911   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5454    2.4465   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9551    1.6729   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2354    1.8860   -2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797    0.7318   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    0.5692   -2.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    0.9990    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    2.2906    0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8287    1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    1.5595    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.5398   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.1971   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -1.6877   -2.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -0.7184   -3.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.7252   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -2.8710   -2.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.2782    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -5.5925    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -5.9544    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -6.5827    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -7.9124    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372   -7.7608   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551   -6.6644   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732   -6.0486   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -4.6212   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2243   -2.1971    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2389   -0.8257    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2721    2.0542    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    3.6159    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880    6.0273   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    3.9991   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9789    4.5760   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0105    5.5916   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3120    5.3847    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978    7.6366   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    6.6617    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    5.5236    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    4.0477    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    5.7081    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.7609    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.8542    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.9920    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -2.6966    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.9868    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.0967    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -1.0499    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -2.0750    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -2.9530    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -1.9515   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    1.1442    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    2.5044    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381    0.3647   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0156    2.9183    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142    3.1928   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3393    2.5492   -3.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    0.1185   -3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965   -0.1792   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.3246   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    2.6986   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.1963    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    1.8776    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -2.1455   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.0145   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -2.6702   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.0326   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.8687   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -3.6375   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -3.4960    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -5.2531    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -8.6402    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 39 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 32 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  5 62  2  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 65 66  1  0
 65  3  1  0
 28  6  1  0
 60 30  1  0
 26  8  1  0
 54 35  1  0
 24 15  1  0
 51 45  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 15 74  1  0
 17 75  1  0
 18 76  1  0
 18 77  1  0
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 24 83  1  0
 25 84  1  0
 27 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 35 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 43 96  1  0
 44 97  1  0
 46 98  1  0
 47 99  1  0
 49100  1  0
 50101  1  0
 51102  1  0
 52103  1  0
 53104  1  0
 54105  1  0
 55106  1  0
 56107  1  0
 57108  1  0
 58109  1  0
 59110  1  0
 60111  1  0
 61112  1  0
 62113  1  0
 64114  1  0
 66115  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Petunidin 3-O-[6-O-(4-O-(e)-P-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside	HMDB

Chemical Formula

C₄₃H₄₉O₂₃

Average Molecular Weight

933.8354

Monoisotopic Molecular Weight

933.266462874

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

69915-09-9

SMILES

COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(C)C(OC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1

InChI Key

BXEZTCOKOLHMKY-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Catechol
Methoxybenzene
Phenol ether
Anisole
Styrene
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038095)
Cytoplasm (HMDB: HMDB0038095)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038095)

Source

Exogenous

Exogenous (HMDB: HMDB0038095)

Food

Food (HMDB: HMDB0038095)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Endogenous

Plant

Plant (HMDB: HMDB0038095)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038095)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	1.58	ALOGPS
logP	-0.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	367.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	227.28 m³·mol⁻¹	ChemAxon
Polarizability	91.6 Å³	ChemAxon
Number of Rings	7	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]+	286.832	30932474
DeepCCS	[M-H]-	284.937	30932474
DeepCCS	[M-2H]-	318.847	30932474
DeepCCS	[M+Na]+	292.865	30932474
AllCCS	[M+H]+	278.8	32859911
AllCCS	[M+H-H2O]+	279.3	32859911
AllCCS	[M+NH4]+	278.3	32859911
AllCCS	[M+Na]+	278.2	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	273.7	32859911
AllCCS	[M+HCOO]-	279.5	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.	3.48 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0853 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	275.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1991.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	403.8 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	459.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	797.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	862.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	501.9 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	1303.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	408.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	483.7 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	193.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Petanin , positive-QTOF	splash10-014i-0009100101-f7ee26b8ed2dc09a731e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 10V, Positive-QTOF	splash10-001i-0100000009-0fbca2e34c4559ea5763	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 20V, Positive-QTOF	splash10-006x-0200000009-b15590ccd5b0b85a1e16	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 40V, Positive-QTOF	splash10-03dm-5900000103-24591fb1146076b706dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 10V, Negative-QTOF	splash10-001i-1100000009-4deb4f6bd88761add72f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 20V, Negative-QTOF	splash10-001r-4500000009-783f3dd758dabf1bd7be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 40V, Negative-QTOF	splash10-0596-9100100000-9bc045bdc215ebad7c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 10V, Positive-QTOF	splash10-00lr-0000101109-f2923b044ce9efdd5084	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 20V, Positive-QTOF	splash10-00ec-0400309204-ada9d1952dd55e4493de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Petanin 40V, Positive-QTOF	splash10-02ta-0900201000-4c2d8216e77395612cf8	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017315

KNApSAcK ID

C00006900

Chemspider ID

24842409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53398725

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Petanin (HMDB0038095)

MOL for HMDB0038095 (Petanin)

3D MOL for HMDB0038095 (Petanin)

3D SDF for HMDB0038095 (Petanin)

3D-SDF for HMDB0038095 (Petanin)

PDB for HMDB0038095 (Petanin)

3D PDB for HMDB0038095 (Petanin)

SMILES for HMDB0038095 (Petanin)

INCHI for HMDB0038095 (Petanin)

Structure for HMDB0038095 (Petanin)

3D Structure for HMDB0038095 (Petanin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra