NP-MRD: Showing NP-Card for 4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one (NP0232069)

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Record Information

Version

2.0

Created at

2022-09-06 13:10:54 UTC

Updated at

2022-09-06 13:10:54 UTC

NP-MRD ID

NP0232069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

Description

Myzodendrone belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Myzodendrone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Myzodendrone has been detected, but not quantified in, fruits. 4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one is found in Baccharis dracunculifolia, Salacia chinensis and Vitex agnus-castus. This could make myzodendrone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.3634   -1.4508   -2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -0.8373   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -0.9571   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -0.1266   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.7689    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0597    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    0.9708    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.6238    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.2522    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.9369    2.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    0.2293    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.2221    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.1084    0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3231    0.6119   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    0.2198   -1.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0823    1.2983   -2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659    0.9138   -2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826    0.1767   -0.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6430   -0.6502   -0.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -0.4694    1.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7956    0.5521    1.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -1.0601    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7831   -2.0811   -0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -0.4189    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -2.4204   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -0.7770   -2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   -1.6354   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    0.9613   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -0.2439   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.7312    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.8487    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.2526    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.4224    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    2.6895    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    0.9050    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.7264   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    2.2491   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.3892   -3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.0235   -2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186    1.1668    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5023   -0.3411   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -1.2047    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.4519    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -1.4592    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -2.8261    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -1.2416   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 24  2  0
 24 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 22 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
 24 46  1  0
 13 35  1  1
 15 36  1  6
 16 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  1
 19 41  1  0
 20 42  1  1
 21 43  1  0
 22 44  1  1
 23 45  1  0
 10 34  1  0
  8 33  1  0
  7 32  1  0
M  END


  Mrv0541 05061312322D          

 24 25  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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    2.0625    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3

> <INCHI_KEY>
LMPCSMHAJDXHSV-UHFFFAOYSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04089290010502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.49001044366666635

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201706308632945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788296357735385

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549076342

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
81.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    9   11                                                       
CONECT    7   12   17                                                       
CONECT    8    1    2   18                                                  
CONECT    9    3    4    6                                                  
CONECT   10    5   11   19                                                  
CONECT   11    6   10   23                                                  
CONECT   12    7   13   24                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   23   24                                                  
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   11   16                                                       
CONECT   24   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
Myzodendrone	MeSH

Chemical Formula

C₁₆H₂₂O₈

Average Mass

342.3411 Da

Monoisotopic Mass

342.13147 Da

IUPAC Name

4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

Traditional Name

4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

InChI Identifier

InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3

InChI Key

LMPCSMHAJDXHSV-UHFFFAOYSA-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
Baccharis dracunculifolia	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
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	-0.59	ALOGPS
logP	-0.49	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.62 m³·mol⁻¹	ChemAxon
Polarizability	34.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041273

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021185

KNApSAcK ID

C00037535

Chemspider ID

15845748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22376358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one (NP0232069)

MOL for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

3D MOL for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

3D SDF for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

3D-SDF for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

PDB for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

3D PDB for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

SMILES for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

INCHI for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

Structure for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)

3D Structure for NP0232069 (4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one)