NP-MRD: Showing NP-Card for Petunidin 3-(6''-p-coumaroyl-glucoside) (NP0045241)

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Record Information

Version

2.0

Created at

2022-03-17 19:16:30 UTC

Updated at

2022-03-17 19:16:30 UTC

NP-MRD ID

NP0045241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Petunidin 3-(6''-p-coumaroyl-glucoside)

Description

Petunidin 3-(6''-p-coumaroyl-glucoside) is found in Catharanthus roseus and Vitis cinerea.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Petunidin 3-O-(6''-p-coumaroyl-glucoside)
  Mrv1652309241722442D          

 49 53  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   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
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   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
    0.0000    2.4749    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
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 31 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 41 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 44 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  1  21   1
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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   -4.0880    3.7830    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    2.6137    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.4591    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    0.2796    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -0.9580   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318   -1.7784   -0.4393 O   0  0  0  0  0  3  0  0  0  0  0  0
   -5.3406   -2.9148   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -3.7219   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.9256   -2.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -5.6980   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0742    0.0262    0.3599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0836   -0.1727   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.2742   -0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9813    0.4926   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.9868   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.5941   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -0.5208   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    1.4005   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    0.9083   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560    1.6050   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    2.8329   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677    3.4481   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    2.8793   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3966    1.6396    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4169   -0.3158    1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5481   -0.5344    1.7092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0220    0.4861    2.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983    0.2763    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208    1.4003    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9810    1.3321    2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405    2.5789    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012    3.7497    2.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    3.3496    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    3.6340   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    5.0130    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    1.5237    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4159   -3.3892   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159   -6.6014   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -6.3185   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -4.5653   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3624   -3.4003    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3501    1.3694    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7301   -0.6474    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3196    2.1848    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9453    4.5855    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 21 20  1  0
 20 19  1  0
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  6  5  1  0
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  2  1  1  0
  3  4  2  0
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 39 37  1  0
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 35 21  1  0
 34 28  1  0
 16 17  2  0
  4  5  1  0
 15  8  1  0
 21 56  1  1
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 26 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
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  9 50  1  0
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  4 49  1  0
 39 70  1  1
 40 71  1  0
 37 68  1  1
 38 69  1  0
 35 66  1  6
 36 67  1  0
M  CHG  1   7   1
M  END

Petunidin 3-O-(6''-p-coumaroyl-glucoside)
  Mrv1652309241722442D          

 49 53  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   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
    0.0000    2.4749    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
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 31 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 41 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  1  0  0  0
 44 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  1  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0045241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1

> <INCHI_KEY>
KTFQEFWNLAUGAX-YQUABMASSA-O

> <FORMULA>
C31H29O14

> <MOLECULAR_WEIGHT>
625.5536

> <EXACT_MASS>
625.155730636

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99017528749074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.5479999999999996

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.536981062755779

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.393929015361109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

> <JCHEM_POLAR_SURFACE_AREA>
228.96999999999994

> <JCHEM_REFRACTIVITY>
164.26930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Petunidin 3-O-(6''-p-coumaroyl-glucoside)         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+1
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   19                                                       
CONECT   31   20   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   31                                                       
CONECT   41   17   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44    2   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₉O₁₄

Average Mass

625.5536 Da

Monoisotopic Mass

625.15573 Da

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

147-85-3

SMILES

[H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1

InChI Key

KTFQEFWNLAUGAX-YQUABMASSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Catharanthus roseus	Plant	KNApSAcK
Photinia melanocarpa	FooDB	PHENOL EXPLORER
Ribes nigrum	FooDB	PHENOL EXPLORER
Ribes rubrum	FooDB	PHENOL EXPLORER
Ribes uva-crispa	FooDB	PHENOL EXPLORER
Sambucus nigra	FooDB	PHENOL EXPLORER
Vaccinium corymbosum	FooDB	PHENOL EXPLORER
Vitis aestivalis	FooDB	PHENOL EXPLORER
Vitis cinerea	Plant	KNApSAcK
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.75	ALOGPS
logP	3.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	228.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.27 m³·mol⁻¹	ChemAxon
Polarizability	60.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000041

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Petunidin 3-(6''-p-coumaroyl-glucoside) (NP0045241)

MOL for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

3D MOL for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

3D SDF for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

3D-SDF for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

PDB for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

3D PDB for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

SMILES for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

INCHI for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

Structure for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))

3D Structure for NP0045241 (Petunidin 3-(6''-p-coumaroyl-glucoside))