NP-MRD: Showing NP-Card for (3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid (NP0286858)

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Record Information

Version

2.0

Created at

2022-09-09 15:38:59 UTC

Updated at

2022-09-09 15:38:59 UTC

NP-MRD ID

NP0286858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid

Description

(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. (3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid is found in Dianthus caryophyllus. Based on a literature review very few articles have been published on (3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217392D          

 40 43  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1460   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    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
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 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092217392D          

 40 43  0  0  1  0            999 V2000
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  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  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0286858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](CC(O)=O)C(=O)OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(35)21(34)20(33)18(40-25)8-37-24(36)15(30)7-19(31)32/h1-5,15,18,20-22,25-30,33-35H,6-8H2,(H,31,32)/t15-,18-,20-,21+,22-,25-/m0/s1

> <INCHI_KEY>
PKDXSAYEEUIXQI-JJWFNQQGSA-N

> <FORMULA>
C25H26O15

> <MOLECULAR_WEIGHT>
566.468

> <EXACT_MASS>
566.127170137

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.50061372715993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid

> <JCHEM_LOGP>
-1.0393054030000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.624064271242663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5501391169756267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678956694604789

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
129.97420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      29.341   3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.008   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.675  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.342  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      30.675  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.007  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.339  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   16   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   15                                                       
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   11   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoate	Generator

Chemical Formula

C₂₅H₂₆O₁₅

Average Mass

566.4680 Da

Monoisotopic Mass

566.12717 Da

IUPAC Name

(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid

Traditional Name

(3S)-4-{[(2S,3R,4R,5S,6R)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

O[C@@H](CC(O)=O)C(=O)OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H26O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(35)21(34)20(33)18(40-25)8-37-24(36)15(30)7-19(31)32/h1-5,15,18,20-22,25-30,33-35H,6-8H2,(H,31,32)/t15-,18-,20-,21+,22-,25-/m0/s1

InChI Key

PKDXSAYEEUIXQI-JJWFNQQGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dianthus caryophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Saccharolipid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Hydroxy acid
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	-1	ChemAxon
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.97 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	4	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

162912878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid (NP0286858)

MOL for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

3D MOL for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

3D SDF for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

3D-SDF for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

PDB for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

3D PDB for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

SMILES for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

INCHI for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

Structure for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)

3D Structure for NP0286858 ((3s)-4-{[(2s,3r,4r,5s,6r)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-4-oxobutanoic acid)