NP-MRD: Showing NP-Card for Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside] (NP0054516)

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Record Information

Version

2.0

Created at

2022-04-28 00:50:46 UTC

Updated at

2022-04-28 00:50:46 UTC

NP-MRD ID

NP0054516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside]

Description

Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside] is found in Ipomoea nil .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202502D          

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M  CHG  1   7   1
M  END

     RDKit          3D

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M  CHG  1  40   1
M  END


  Mrv1652304282202502D          

 54 59  0  0  1  0            999 V2000
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   -2.1434  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  1  0  0  0
 33 40  1  1  0  0  0
 40 41  1  0  0  0  0
 27 42  1  0  0  0  0
 15 43  1  6  0  0  0
 14 44  1  6  0  0  0
 13 45  1  6  0  0  0
  8 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 49 52  1  0  0  0  0
  3 53  1  0  0  0  0
  1 54  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0054516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)[C@H](O)[C@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-9-15(1-7-20(23)40)2-8-27(42)49-14-26-29(44)31(46)33(48)36(54-26)52-24-12-19-21(41)10-18(39)11-22(19)50-34(24)16-3-5-17(38)6-4-16/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26+,28+,29+,30+,31+,32-,33+,35+,36+/m0/s1

> <INCHI_KEY>
KFWADCOQNMESHV-HCOKWQSPSA-O

> <FORMULA>
C36H37O18

> <MOLECULAR_WEIGHT>
757.673

> <EXACT_MASS>
757.197440772

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
72.28743563950981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.1373999999999989

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.5331838206769905

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396608682350721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789477956099885

> <JCHEM_POLAR_SURFACE_AREA>
298.89

> <JCHEM_REFRACTIVITY>
189.95050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-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  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   54                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   43                                                  
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                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   27                                                            
CONECT   43   15                                                            
CONECT   44   14                                                            
CONECT   45   13                                                            
CONECT   46    8   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   49                                                            
CONECT   53    3                                                            
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₇O₁₈

Average Mass

757.6730 Da

Monoisotopic Mass

757.19744 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](OC2=CC(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)[C@H](O)[C@H](O)[C@@H]3O)=CC=C2O)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-9-15(1-7-20(23)40)2-8-27(42)49-14-26-29(44)31(46)33(48)36(54-26)52-24-12-19-21(41)10-18(39)11-22(19)50-34(24)16-3-5-17(38)6-4-16/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26+,28+,29+,30+,31+,32-,33+,35+,36+/m0/s1

InChI Key

KFWADCOQNMESHV-HCOKWQSPSA-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
Ipomoea nil	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.04	ALOGPS
logP	1.14	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	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	72.29 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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside] (NP0054516)

MOL for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

3D MOL for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

3D SDF for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

3D-SDF for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

PDB for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

3D PDB for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

SMILES for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

INCHI for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

Structure for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])

3D Structure for NP0054516 (Pelargonidin 3-[6-(3-glucosylcaffeyl) glucoside])