NP-MRD: Showing NP-Card for (4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one (NP0213806)

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Record Information

Version

2.0

Created at

2022-09-05 12:54:15 UTC

Updated at

2022-09-05 12:54:15 UTC

NP-MRD ID

NP0213806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

Description

(4R)-3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. (4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one is found in Carthamus tinctorius. Based on a literature review very few articles have been published on (4R)-3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214542D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052214542D          

 43 46  0  0  1  0            999 V2000
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   -1.0946   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1893   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -2.0452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2499   -1.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -2.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6855   -3.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -2.9637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0606   -3.7390    0.0000 O   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 O   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  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  1  0  0  0
 30 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0213806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27+/m1/s1

> <INCHI_KEY>
LIPJRCGLQNIXGO-ZXPVMTFTSA-N

> <FORMULA>
C27H32O16

> <MOLECULAR_WEIGHT>
612.537

> <EXACT_MASS>
612.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84608857759332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_LOGP>
-4.591517138333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9704726079004953

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9047207800786543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646764268278929

> <JCHEM_POLAR_SURFACE_AREA>
295.35999999999996

> <JCHEM_REFRACTIVITY>
142.52110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.527  -6.067   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.517  -4.353   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.043  -2.905   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.560  -2.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.087  -1.191   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.097  -0.011   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.550  -3.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.066  -3.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.023  -5.265   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.013  -6.445   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.506  -5.532   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.980  -6.979   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13   42                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   42                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   30   12   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₁₆

Average Mass

612.5370 Da

Monoisotopic Mass

612.16903 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)[C@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27+/m1/s1

InChI Key

LIPJRCGLQNIXGO-ZXPVMTFTSA-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
Carthamus tinctorius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
C-glycosyl compound
Glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Dialkyl ether
Enol
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-4.6	ChemAxon
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	295.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.52 m³·mol⁻¹	ChemAxon
Polarizability	57.85 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

32696764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one (NP0213806)

MOL for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

3D MOL for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

3D SDF for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

3D-SDF for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

PDB for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

3D PDB for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

SMILES for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

INCHI for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

Structure for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)

3D Structure for NP0213806 ((4r)-3,4,5-trihydroxy-2-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one)