NP-MRD: Showing NP-Card for methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate (NP0291307)

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Record Information

Version

2.0

Created at

2022-09-09 22:21:00 UTC

Updated at

2022-09-09 22:21:00 UTC

NP-MRD ID

NP0291307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

Description

Methyl dihydromelilotoside 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. methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate is found in Cinnamomum aromaticum. methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate was first documented in 2022 (PMID: 35798919). Based on a literature review very few articles have been published on methyl dihydromelilotoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.1028    3.4373   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.2080   -0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    1.2167   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970    1.4663   -2.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -0.1065   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.2436    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.5753    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -2.5633    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.8265    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -4.0846    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -3.0764    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -1.8084    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -0.7467    0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7662    0.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7322   -0.4944   -0.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.1650   -1.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0010    0.3050   -2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.9702   -3.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    1.5312   -0.5190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2916    1.9257   -0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    1.5291    0.8489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1297    2.2043    0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.1316    1.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2846   -0.4616    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    3.3274   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    4.1498    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671    3.8472   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.8781   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.2046   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.5645    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -0.1064    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -2.3709    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -4.5832    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -5.0524    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -3.3117    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8029    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -0.4643   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.6641   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.8724   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142    0.3070   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    2.2445   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    2.4100   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003    2.0457    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    3.1758    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.1566    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.9992    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  7  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  1
 16 37  1  1
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  6
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  1
 24 46  1  0
M  END


  Mrv1652309102200212D          

 24 25  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0291307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-22-12(18)7-6-9-4-2-3-5-10(9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-5,11,13-17,19-21H,6-8H2,1H3/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
UYKGMAOEQCYKNA-YMILTQATSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.344

> <EXACT_MASS>
342.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17004018035853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

> <JCHEM_LOGP>
-0.3701765886666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196086438253339

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200128443500756

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448636704

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
80.86100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₈

Average Mass

342.3440 Da

Monoisotopic Mass

342.13147 Da

IUPAC Name

methyl 3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

Traditional Name

methyl 3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C16H22O8/c1-22-12(18)7-6-9-4-2-3-5-10(9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-5,11,13-17,19-21H,6-8H2,1H3/t11-,13-,14+,15-,16-/m1/s1

InChI Key

UYKGMAOEQCYKNA-YMILTQATSA-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
Cinnamomum aromaticum	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
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
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	-0.37	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.86 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

24664474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46881368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naga NG, Zaki AA, El-Badan DE, Rateb HS, Ghanem KM, Shaaban MI: Methoxyisoflavan derivative from Trigonella stellata inhibited quorum sensing and virulence factors of Pseudomonas aeruginosa. World J Microbiol Biotechnol. 2022 Jul 8;38(9):156. doi: 10.1007/s11274-022-03337-x. [PubMed:35798919 ]
LOTUS database [Link]

Showing NP-Card for methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate (NP0291307)

MOL for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

3D MOL for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

3D SDF for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

3D-SDF for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

PDB for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

3D PDB for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

SMILES for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

INCHI for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

Structure for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)

3D Structure for NP0291307 (methyl 3-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate)