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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:45 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030581

Secondary Accession Numbers

HMDB30581

Metabolite Identification

Common Name

Perillanin

Description

Perillanin belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Perillanin.

Structure

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


  Mrv0541 05061305222D          

 54 59  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    7.1447    0.8250    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
    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   -0.4125    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
    9.2881   -1.2375    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   -2.4750    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
    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
    6.4302    1.2375    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
    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
    3.5724   -1.2375    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
   10.0026   -1.6500    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   -2.8875    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
    5.7158    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
    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
    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
    6.4302    2.0625    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
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
  8 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 16  1  0  0  0  0
 34 24  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 27  1  0  0  0  0
 50 22  2  0  0  0  0
 50 34  1  0  0  0  0
 51 23  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 35  1  0  0  0  0
 54 26  1  0  0  0  0
 54 36  1  0  0  0  0
M  CHG  1  50   1
M  END

HMDB0030581
     RDKit          3D
Perillanin
 91 96  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.8961   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9116   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.9068   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    2.9396   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2218    3.0119   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    1.9417   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2525    2.0104   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474    3.1610   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053    3.2844   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    4.2432   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    4.1464   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.7669   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.5964   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.8238   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.0017   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -2.0581   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -2.1793    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.3248    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -1.1265    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.1198    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.0420    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.1881    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    2.2294    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.2438    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    4.4524    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    5.3543    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    6.5897    1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    4.2648   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    3.5503    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    3.4901   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    2.6705   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088    2.8263   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.7883   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8377   -1.2355    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153   -1.3001    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -2.3984    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0450   -3.3964    1.0744 O   0  0  0  0  0  3  0  0  0  0  0  0
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   -1.1420   -7.3990    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -8.7071    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -6.4564    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -6.8264   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9594   -2.0509   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53 90  1  0
 54 91  1  0
M  CHG  1  39   1
M  END


  Mrv0541 05061305222D          

 54 59  0  0  0  0            999 V2000
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    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
    7.1447    0.8250    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
    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   -0.4125    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
    9.2881   -1.2375    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   -2.4750    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
    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
    6.4302    1.2375    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
    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
    3.5724   -1.2375    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
   10.0026   -1.6500    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   -2.8875    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
    5.7158    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
    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
    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
    6.4302    2.0625    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
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
  8 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 16  1  0  0  0  0
 34 24  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 27  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 27  1  0  0  0  0
 50 22  2  0  0  0  0
 50 34  1  0  0  0  0
 51 23  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 25  1  0  0  0  0
 53 35  1  0  0  0  0
 54 26  1  0  0  0  0
 54 36  1  0  0  0  0
M  CHG  1  50   1
M  END
> <DATABASE_ID>
HMDB0030581

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1

> <INCHI_KEY>
YPXWWSJGANMFFQ-UHFFFAOYSA-O

> <FORMULA>
C36H37O18

> <MOLECULAR_WEIGHT>
757.6682

> <EXACT_MASS>
757.19798938

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.275370632358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.1373999999999989

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9756092561046685

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.647423156456858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

> <JCHEM_POLAR_SURFACE_AREA>
298.89

> <JCHEM_REFRACTIVITY>
189.95050000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030581
     RDKit          3D
Perillanin
 91 96  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.8961   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9116   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.9068   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    2.9396   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2218    3.0119   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    1.9417   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2525    2.0104   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474    3.1610   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053    3.2844   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    4.2432   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    4.1464   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.7669   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0982   -0.8238   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.0017   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -2.0581   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -2.1793    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.3248    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -1.1265    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.1198    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7119    2.2294    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.2438    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8377   -1.2355    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153   -1.3001    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2767   -7.0114    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -7.3990    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -8.7071    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6377   -6.8264   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -5.1430    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1109   -3.0547    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1029   -2.9217   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1554   -8.9895    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -6.2165   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -4.5109   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.6209    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.1630    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.0074    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -3.8024    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -2.7689   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -2.0509   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 11  5  1  0
 53 14  1  0
 40 18  1  0
 48 41  1  0
 38 20  1  0
 32 23  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 19 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  0
 37 80  1  0
 42 81  1  0
 43 82  1  0
 45 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
M  CHG  1  39   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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   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  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   51  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    8   15                                                       
CONECT    4    7   16                                                       
CONECT    5    1   17                                                       
CONECT    6    2   17                                                       
CONECT    7    4   20                                                       
CONECT    8    3   27                                                       
CONECT    9   16   21                                                       
CONECT   10   18   22                                                       
CONECT   11   18   23                                                       
CONECT   12   19   24                                                       
CONECT   13   25   37                                                       
CONECT   14   26   49                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    9   34                                                  
CONECT   17    5    6   38                                                  
CONECT   18   10   11   39                                                  
CONECT   19   12   22   23                                                  
CONECT   20    7   21   40                                                  
CONECT   21    9   20   41                                                  
CONECT   22   10   19   50                                                  
CONECT   23   11   19   51                                                  
CONECT   24   12   34   52                                                  
CONECT   25   13   28   53                                                  
CONECT   26   14   29   54                                                  
CONECT   27    8   42   49                                                  
CONECT   28   25   30   43                                                  
CONECT   29   26   31   44                                                  
CONECT   30   28   32   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   30   35   47                                                  
CONECT   33   31   36   48                                                  
CONECT   34   16   24   50                                                  
CONECT   35   32   51   53                                                  
CONECT   36   33   52   54                                                  
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   14   27                                                       
CONECT   50   22   34                                                       
CONECT   51   23   35                                                       
CONECT   52   24   36                                                       
CONECT   53   25   35                                                       
CONECT   54   26   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0030581
HETATM    1  O1  UNL     1       4.028   2.896  -0.341  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.598   1.912  -0.821  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.022   1.907  -1.146  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.808   2.940  -0.948  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.222   3.012  -1.243  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.883   1.942  -1.795  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.253   2.010  -2.075  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.947   3.161  -1.795  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.305   3.284  -2.051  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.305   4.243  -1.244  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.940   4.146  -0.975  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.874   0.767  -1.064  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.493   0.596  -0.807  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.098  -0.824  -1.191  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.767  -1.002  -0.945  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.473  -2.058  -0.075  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.793  -2.179   0.198  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.044  -2.325   0.472  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.840  -1.126   0.430  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.185  -1.120   0.709  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.927   0.042   0.665  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.398   1.188   0.356  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.712   2.229   0.022  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.804   3.244   0.991  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.222   4.452   0.513  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.471   5.354   1.728  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.901   6.590   1.196  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.605   4.265  -0.123  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.420   3.550   0.722  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.358   3.490  -1.408  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.397   2.670  -1.771  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.009   2.826  -1.364  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.970   1.788  -2.270  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.292  -0.033   0.967  1.00  0.00           C  
HETATM   35  C24 UNL     1      -6.838  -1.235   1.289  1.00  0.00           C  
HETATM   36  O12 UNL     1      -8.215  -1.300   1.591  1.00  0.00           O  
HETATM   37  C25 UNL     1      -6.115  -2.398   1.337  1.00  0.00           C  
HETATM   38  C26 UNL     1      -4.752  -2.308   1.034  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.045  -3.396   1.074  1.00  0.00           O1+
HETATM   40  C27 UNL     1      -2.723  -3.452   0.807  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.119  -4.751   0.909  1.00  0.00           C  
HETATM   42  C29 UNL     1      -2.760  -5.724   1.684  1.00  0.00           C  
HETATM   43  C30 UNL     1      -2.277  -7.011   1.773  1.00  0.00           C  
HETATM   44  C31 UNL     1      -1.142  -7.399   1.104  1.00  0.00           C  
HETATM   45  O14 UNL     1      -0.682  -8.707   1.219  1.00  0.00           O  
HETATM   46  C32 UNL     1      -0.503  -6.456   0.339  1.00  0.00           C  
HETATM   47  O15 UNL     1       0.638  -6.826  -0.341  1.00  0.00           O  
HETATM   48  C33 UNL     1      -1.009  -5.143   0.255  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.211  -1.635   1.247  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.847  -2.525   2.272  1.00  0.00           O  
HETATM   51  C35 UNL     1       2.676  -1.826   0.987  1.00  0.00           C  
HETATM   52  O17 UNL     1       3.111  -3.055   1.506  1.00  0.00           O  
HETATM   53  C36 UNL     1       3.014  -1.791  -0.474  1.00  0.00           C  
HETATM   54  O18 UNL     1       4.325  -1.279  -0.605  1.00  0.00           O  
HETATM   55  H1  UNL     1       6.479   1.025  -1.571  1.00  0.00           H  
HETATM   56  H2  UNL     1       6.321   3.824  -0.513  1.00  0.00           H  
HETATM   57  H3  UNL     1       8.420   1.002  -2.047  1.00  0.00           H  
HETATM   58  H4  UNL     1      10.792   1.179  -2.510  1.00  0.00           H  
HETATM   59  H5  UNL     1      12.937   3.010  -1.299  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.864   5.153  -1.027  1.00  0.00           H  
HETATM   61  H7  UNL     1       8.424   5.007  -0.534  1.00  0.00           H  
HETATM   62  H8  UNL     1       2.287   0.811   0.247  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.897   1.291  -1.432  1.00  0.00           H  
HETATM   64  H10 UNL     1       2.273  -0.934  -2.285  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.103  -2.922  -0.403  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.350  -0.225   0.169  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.592   2.042  -0.041  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.550   4.953  -0.196  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.570   5.482   2.330  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.319   4.915   2.299  1.00  0.00           H  
HETATM   71  H17 UNL     1      -4.962   7.291   1.916  1.00  0.00           H  
HETATM   72  H18 UNL     1      -6.005   5.276  -0.360  1.00  0.00           H  
HETATM   73  H19 UNL     1      -5.939   3.156   1.489  1.00  0.00           H  
HETATM   74  H20 UNL     1      -5.281   4.271  -2.223  1.00  0.00           H  
HETATM   75  H21 UNL     1      -6.736   2.840  -2.676  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.181   3.520  -1.590  1.00  0.00           H  
HETATM   77  H23 UNL     1      -4.815   1.657  -2.736  1.00  0.00           H  
HETATM   78  H24 UNL     1      -6.905   0.874   0.939  1.00  0.00           H  
HETATM   79  H25 UNL     1      -8.819  -1.476   0.776  1.00  0.00           H  
HETATM   80  H26 UNL     1      -6.536  -3.357   1.590  1.00  0.00           H  
HETATM   81  H27 UNL     1      -3.647  -5.420   2.209  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.802  -7.735   2.383  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.155  -8.990   0.727  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.175  -6.217  -0.923  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.470  -4.511  -0.400  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.914  -0.621   1.541  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.043  -2.163   2.755  1.00  0.00           H  
HETATM   88  H34 UNL     1       3.263  -1.007   1.493  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.822  -3.802   0.921  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.039  -2.769  -0.972  1.00  0.00           H  
HETATM   91  H37 UNL     1       4.959  -2.051  -0.570  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   55
CONECT    4    5   56
CONECT    5    6    6   11
CONECT    6    7   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59
CONECT   10   11   11   60
CONECT   11   61
CONECT   12   13
CONECT   13   14   62   63
CONECT   14   15   53   64
CONECT   15   16
CONECT   16   17   49   65
CONECT   17   18
CONECT   18   19   19   40
CONECT   19   20   66
CONECT   20   21   21   38
CONECT   21   22   34
CONECT   22   23
CONECT   23   24   32   67
CONECT   24   25
CONECT   25   26   28   68
CONECT   26   27   69   70
CONECT   27   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   76
CONECT   33   77
CONECT   34   35   35   78
CONECT   35   36   37
CONECT   36   79
CONECT   37   38   38   80
CONECT   38   39
CONECT   39   40   40
CONECT   40   41
CONECT   41   42   42   48
CONECT   42   43   81
CONECT   43   44   44   82
CONECT   44   45   46
CONECT   45   83
CONECT   46   47   48   48
CONECT   47   84
CONECT   48   85
CONECT   49   50   51   86
CONECT   50   87
CONECT   51   52   53   88
CONECT   52   89
CONECT   53   54   90
CONECT   54   91
END

HMDB0030581
     RDKit          3D
Perillanin
 91 96  0  0  0  0  0  0  0  0999 V2000
    4.0283    2.8961   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9116   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.9068   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077    2.9396   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2218    3.0119   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833    1.9417   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2525    2.0104   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9474    3.1610   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053    3.2844   -2.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    4.2432   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    4.1464   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    0.7669   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.5964   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.8238   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -1.0017   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -2.0581   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -2.1793    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.3248    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -1.1265    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.1198    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.0420    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979    1.1881    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    2.2294    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    3.2438    0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    4.4524    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    5.3543    1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    6.5897    1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    4.2648   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4204    3.5503    0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    3.4901   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    2.6705   -1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088    2.8263   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.7883   -2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922   -0.0328    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -1.2355    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2153   -1.3001    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -2.3984    1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -2.3082    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -3.3964    1.0744 O   0  0  0  0  0  3  0  0  0  0  0  0
   -2.7225   -3.4516    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -4.7514    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595   -5.7239    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -7.0114    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -7.3990    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -8.7071    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -6.4564    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -6.8264   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -5.1430    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -1.6348    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -2.5250    2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -1.8262    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -3.0547    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.7909   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.2788   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    1.0254   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.8237   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    1.0021   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917    1.1786   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9374    3.0096   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640    5.1527   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4240    5.0069   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    0.8105    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    1.2912   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -0.9344   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.9217   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.2247    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    2.0420   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    4.9532   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    5.4820    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    4.9150    2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    7.2913    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045    5.2760   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9386    3.1556    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806    4.2705   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    2.8404   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811    3.5202   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.6573   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050    0.8735    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8190   -1.4756    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -3.3571    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -5.4197    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -7.7351    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -8.9895    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -6.2165   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -4.5109   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.6209    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.1630    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.0074    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -3.8024    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -2.7689   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -2.0509   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
 16 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 11  5  1  0
 53 14  1  0
 40 18  1  0
 48 41  1  0
 38 20  1  0
 32 23  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 19 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  0
 37 80  1  0
 42 81  1  0
 43 82  1  0
 45 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
 52 89  1  0
 53 90  1  0
 54 91  1  0
M  CHG  1  39   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 3-(6-P-coumaroylglucoside)-5-glucoside	HMDB
Shisonin	HMDB
Shisonin b	HMDB

Chemical Formula

C₃₆H₃₇O₁₈

Average Molecular Weight

757.6682

Monoisotopic Molecular Weight

757.19798938

IUPAC Name

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

Traditional Name

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

CAS Registry Number

23410-80-2

SMILES

OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1

InChI Key

YPXWWSJGANMFFQ-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Anthocyanidins (LMPK12010157 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030581)
Cytoplasm (HMDB: HMDB0030581)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

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
Water Solubility	0.2 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	298.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.95 m³·mol⁻¹	ChemAxon
Polarizability	72.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	292.281	30932474
DeepCCS	[M+Na]+	266.671	30932474
AllCCS	[M+H]+	256.3	32859911
AllCCS	[M+H-H2O]+	256.0	32859911
AllCCS	[M+NH4]+	256.5	32859911
AllCCS	[M+Na]+	256.6	32859911
AllCCS	[M-H]-	248.7	32859911
AllCCS	[M+Na-2H]-	252.5	32859911
AllCCS	[M+HCOO]-	256.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perillanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	8355.2	Standard polar	33892256
Perillanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6356.4	Standard non polar	33892256
Perillanin	OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	7298.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Perillanin GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 10V, Positive-QTOF	splash10-0a4i-0100000900-ace4f9c4925dce91a951	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 20V, Positive-QTOF	splash10-014j-1200000900-7e03f86c3af54e976d49	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 40V, Positive-QTOF	splash10-01ot-6900001200-ca000739b87b9de3a766	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 10V, Negative-QTOF	splash10-0a4i-1200000900-3c89fb94c5e49efd09ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 20V, Negative-QTOF	splash10-0bt9-5700000900-4707c7b3c6404941663e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 40V, Negative-QTOF	splash10-052f-9200000000-6311d167ce6ed2a31596	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 10V, Positive-QTOF	splash10-0f72-0430920300-95a133490a1c78724166	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 20V, Positive-QTOF	splash10-000j-0481932400-e82686f5151ff9ec1fe5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perillanin 40V, Positive-QTOF	splash10-014j-0910120100-76453344e1020c54d2b1	2021-09-22	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

Not Available

KNApSAcK ID

C00006819

Chemspider ID

24842204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44256762

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Perillanin → 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium	details

Showing metabocard for Perillanin (HMDB0030581)

MOL for HMDB0030581 (Perillanin)

3D MOL for HMDB0030581 (Perillanin)

3D SDF for HMDB0030581 (Perillanin)

3D-SDF for HMDB0030581 (Perillanin)

PDB for HMDB0030581 (Perillanin)

3D PDB for HMDB0030581 (Perillanin)

SMILES for HMDB0030581 (Perillanin)

INCHI for HMDB0030581 (Perillanin)

Structure for HMDB0030581 (Perillanin)

3D Structure for HMDB0030581 (Perillanin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions