NP-MRD: Showing NP-Card for Ternatin C4 (NP0060948)

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Record Information

Version

2.0

Created at

2022-04-28 05:54:08 UTC

Updated at

2022-04-28 05:54:08 UTC

NP-MRD ID

NP0060948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ternatin C4

Description

3-{[(2S,3S,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-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. Ternatin C4 is found in Clitoria ternatea . Based on a literature review very few articles have been published on 3-{[(2S,3S,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1λ⁴-chromen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207542D          

 83 90  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 O   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
    0.7145    1.2375    0.0000 O   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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  2  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
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   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
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 14 27  1  1  0  0  0
 13 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 38 45  1  6  0  0  0
 37 46  1  1  0  0  0
 32 47  1  0  0  0  0
 31 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 61 66  1  0  0  0  0
 64 67  1  0  0  0  0
 68 67  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 68 73  1  0  0  0  0
 72 74  1  6  0  0  0
 74 75  1  0  0  0  0
 71 76  1  1  0  0  0
 70 77  1  6  0  0  0
 69 78  1  1  0  0  0
 52 79  1  1  0  0  0
 51 80  1  6  0  0  0
 50 81  1  1  0  0  0
  3 82  1  0  0  0  0
  1 83  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

142149  0  0  0  0  0  0  0  0999 V2000
   -8.6268    8.0778   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0342    8.0230   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    8.4688   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7585    7.4831   -2.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7192    6.0000   -2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    5.3285   -3.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    5.3005   -1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0345    3.9002   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2187    3.4698   -0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1479    2.1315   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550    1.4901    0.8626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5991    0.2849    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747   -0.9853    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756   -1.1960    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -2.4893    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2684   -5.1298    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2413   -5.5196   -0.1662 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6905   -7.5372    0.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9416   -7.7722    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -9.1487    1.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -8.3288   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2075   -9.5843   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -7.6035   -1.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1985   -8.1251   -2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -6.1424   -1.5731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1104   -5.4386   -2.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -1.8507   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -1.8871   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -0.6864   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    0.5376   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    0.9374   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1510    1.2828    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.4435   -0.1752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191    1.4214    1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4991    0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    1.5068    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    1.4608    3.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.5643    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176    1.6018    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    1.6556    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6136    1.6850    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702    1.7046    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4266    1.6952   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7360    1.7090   -0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    1.7660    0.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7565    2.6806   -0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  23   1
M  END


  Mrv1652304282207542D          

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    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  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
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 14 27  1  1  0  0  0
 13 28  1  1  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  1  0  0  0
 38 45  1  6  0  0  0
 37 46  1  1  0  0  0
 32 47  1  0  0  0  0
 31 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 61 66  1  0  0  0  0
 64 67  1  0  0  0  0
 68 67  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 68 73  1  0  0  0  0
 72 74  1  6  0  0  0
 74 75  1  0  0  0  0
 71 76  1  1  0  0  0
 70 77  1  6  0  0  0
 69 78  1  1  0  0  0
 52 79  1  1  0  0  0
 51 80  1  6  0  0  0
 50 81  1  1  0  0  0
  3 82  1  0  0  0  0
  1 83  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0060948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=C(O)C(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(=C4)C4=[O+]C5=CC(O)=CC(O)=C5C=C4O[C@@H]4O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H58O32/c52-13-27-35(61)39(65)43(69)48(80-27)75-20-4-1-17(2-5-20)3-6-32(58)73-15-29-37(63)41(67)45(71)50(82-29)78-25-8-18(7-24(34(25)60)77-49-44(70)40(66)36(62)28(14-53)81-49)47-26(11-21-22(55)9-19(54)10-23(21)76-47)79-51-46(72)42(68)38(64)30(83-51)16-74-33(59)12-31(56)57/h1-11,27-30,35-46,48-53,61-72H,12-16H2,(H3-,54,55,56,57,60)/p+1/b6-3+/t27-,28+,29-,30+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,48-,49-,50-,51-/m1/s1

> <INCHI_KEY>
LLDMWHWRSUPHJJ-ZZRRWYBZSA-O

> <FORMULA>
C51H59O32

> <MOLECULAR_WEIGHT>
1184.0

> <EXACT_MASS>
1183.29839616

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
110.44236058032433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-4.185100000000003

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.3687047712862785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.293869841844471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954055788634009

> <JCHEM_POLAR_SURFACE_AREA>
520.7900000000002

> <JCHEM_REFRACTIVITY>
271.7157999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -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  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   83                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   82                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15                                                            
CONECT   27   14                                                            
CONECT   28   13                                                            
CONECT   29    8   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33   47                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   32                                                            
CONECT   48   31   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   81                                                  
CONECT   51   50   52   80                                                  
CONECT   52   51   53   79                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70   78                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   68                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   69                                                            
CONECT   79   52                                                            
CONECT   80   51                                                            
CONECT   81   50                                                            
CONECT   82    3                                                            
CONECT   83    1                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₅₉O₃₂

Average Mass

1184.0000 Da

Monoisotopic Mass

1183.29840 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=C(O)C(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(=C4)C4=[O+]C5=CC(O)=CC(O)=C5C=C4O[C@@H]4O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C51H58O32/c52-13-27-35(61)39(65)43(69)48(80-27)75-20-4-1-17(2-5-20)3-6-32(58)73-15-29-37(63)41(67)45(71)50(82-29)78-25-8-18(7-24(34(25)60)77-49-44(70)40(66)36(62)28(14-53)81-49)47-26(11-21-22(55)9-19(54)10-23(21)76-47)79-51-46(72)42(68)38(64)30(83-51)16-74-33(59)12-31(56)57/h1-11,27-30,35-46,48-53,61-72H,12-16H2,(H3-,54,55,56,57,60)/p+1/b6-3+/t27-,28+,29-,30+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,48-,49-,50-,51-/m1/s1

InChI Key

LLDMWHWRSUPHJJ-ZZRRWYBZSA-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
Clitoria ternatea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-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 3p-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3p-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3p-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.31	ALOGPS
logP	-4.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	520.79 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	271.72 m³·mol⁻¹	ChemAxon
Polarizability	110.44 Å³	ChemAxon
Number of Rings	8	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

Not Available

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

163192040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ternatin C4 (NP0060948)

MOL for NP0060948 (Ternatin C4)

3D MOL for NP0060948 (Ternatin C4)

3D SDF for NP0060948 (Ternatin C4)

3D-SDF for NP0060948 (Ternatin C4)

PDB for NP0060948 (Ternatin C4)

3D PDB for NP0060948 (Ternatin C4)

SMILES for NP0060948 (Ternatin C4)

INCHI for NP0060948 (Ternatin C4)

Structure for NP0060948 (Ternatin C4)

3D Structure for NP0060948 (Ternatin C4)