NP-MRD: Showing NP-Card for Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] (NP0056246)

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Record Information

Version

2.0

Created at

2022-04-28 02:04:37 UTC

Updated at

2022-04-28 02:04:37 UTC

NP-MRD ID

NP0056246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside]

Description

Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] is found in Acacia leucophloea .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204042D          

 78 85  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0056246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](COC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@@H](O[C@H]2[C@@H](O)[C@@H](OC3=CC(O)=CC(O)=C23)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H40O29/c50-19-11-20(51)33-30(12-19)73-41(14-1-21(52)34(61)22(53)2-14)39(66)43(33)78-49-44(77-48(71)17-7-27(58)37(64)28(59)8-17)40(67)42(76-47(70)16-5-25(56)36(63)26(57)6-16)32(75-49)13-72-45(68)18-9-29(60)38(65)31(10-18)74-46(69)15-3-23(54)35(62)24(55)4-15/h1-12,32,39-44,49-67H,13H2/t32-,39+,40+,41+,42-,43-,44-,49+/m1/s1

> <INCHI_KEY>
ZLWKLFDDRCSZNM-AUKVKLFTSA-N

> <FORMULA>
C49H40O29

> <MOLECULAR_WEIGHT>
1092.83

> <EXACT_MASS>
1092.165525268

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
98.95620286475362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(2S,3S,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.259826321333334

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.056398370108885

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.603366248495692

> <JCHEM_PKA_STRONGEST_BASIC>
-4.773003704046954

> <JCHEM_POLAR_SURFACE_AREA>
497.03000000000014

> <JCHEM_REFRACTIVITY>
252.6602000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(2S,3S,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

> <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+0
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       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.535 -10.171   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   78                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   77                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   68                                                  
CONECT    9    8   10   67                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   42                                                  
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   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   15   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54   14                                                            
CONECT   55   13   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   60                                                            
CONECT   67    9                                                            
CONECT   68    8   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   76                                                  
CONECT   71   70   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   68                                                       
CONECT   74   72                                                            
CONECT   75   71                                                            
CONECT   76   70                                                            
CONECT   77    3                                                            
CONECT   78    1                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₄₀O₂₉

Average Mass

1092.8300 Da

Monoisotopic Mass

1092.16553 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(2S,3S,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](COC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)O[C@@H](O[C@H]2[C@@H](O)[C@@H](OC3=CC(O)=CC(O)=C23)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C49H40O29/c50-19-11-20(51)33-30(12-19)73-41(14-1-21(52)34(61)22(53)2-14)39(66)43(33)78-49-44(77-48(71)17-7-27(58)37(64)28(59)8-17)40(67)42(76-47(70)16-5-25(56)36(63)26(57)6-16)32(75-49)13-72-45(68)18-9-29(60)38(65)31(10-18)74-46(69)15-3-23(54)35(62)24(55)4-15/h1-12,32,39-44,49-67H,13H2/t32-,39+,40+,41+,42-,43-,44-,49+/m1/s1

InChI Key

ZLWKLFDDRCSZNM-AUKVKLFTSA-N

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
Acacia leucophloea	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	3.69	ALOGPS
logP	5.26	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	497.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	252.66 m³·mol⁻¹	ChemAxon
Polarizability	98.96 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

Not Available

References

General References

Not Available

Showing NP-Card for Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside] (NP0056246)

MOL for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

3D MOL for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

3D SDF for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

3D-SDF for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

PDB for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

3D PDB for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

SMILES for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

INCHI for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

Structure for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])

3D Structure for NP0056246 (Leucodelphinidin 4-O-[2,4-bisgalloyl-6-(3-galloylgalloyl)-beta-D-glucopyranoside])