NP-MRD: Showing NP-Card for 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid (NP0146477)

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Record Information

Version

2.0

Created at

2022-09-02 01:53:16 UTC

Updated at

2022-09-02 01:53:17 UTC

NP-MRD ID

NP0146477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-(3-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid is found in Onobrychis viciifolia, Picea glauca, Platycodon grandiflorus, Pericallis cruenta and Vaccinium corymbosum. 3-(3-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    7.7806    0.5281   -0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -0.3328   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758   -1.2547   -1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.3345   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.5567   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6210    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    1.6032    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.6582    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.7827    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.9381    0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    0.3017    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3818   -0.1444    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.9470    0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9416   -1.8139    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396   -2.6611    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -0.0901    0.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0103    0.7861    0.9696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.6913   -0.9742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3689   -0.1127   -2.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.3273   -0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6478    2.3971    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.1695   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.0651   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.2472   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715   -2.2133   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -1.0794   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    1.2815    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    2.3022    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    2.4191    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.5463   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -1.5774    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -2.4696    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -1.1988    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -3.2077    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -0.7648   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.6449    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.5377   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.1402   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.6054   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    2.8945    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.7602   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -1.0262   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 22  2  0
 22 23  1  0
 22 24  1  0
 24  6  2  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  6  7  1  0
  7  8  2  0
 11 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 13  1  0
  8  9  1  0
 15 34  1  0
 14 32  1  0
 14 33  1  0
 13 31  1  6
 11 30  1  6
 23 41  1  0
 24 42  1  0
  5 27  1  0
  4 26  1  0
  3 25  1  0
  7 28  1  0
  8 29  1  0
 20 39  1  6
 21 40  1  0
 18 37  1  6
 19 38  1  0
 16 35  1  6
 17 36  1  0
M  END

271602
  Mrv0541 02271201352D          

 24 25  0  0  1  0            999 V2000
    4.2365   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(O)C=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)

> <INCHI_KEY>
OHEYCHKLBCPRLZ-UHFFFAOYSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.298

> <EXACT_MASS>
342.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.53510855097373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7391124766666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.697397717881548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6629390033960774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.16610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 271602                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       7.908  -2.549   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.576  -2.549   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.908  -7.169   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.241  -5.629   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.576  -5.629   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.907  -3.319   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.243  -1.009   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.243   6.691   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.576   6.691   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.908  -5.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574  -4.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.242  -4.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -3.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.242  -3.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.241  -2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.576  -1.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.909  -0.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.242  -0.239   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.909   1.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.242   1.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.576   2.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.576   3.611   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.909   4.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.909   5.921   0.000  0.00  0.00           C+0
CONECT    1   13   14                                                       
CONECT    2   14   16                                                       
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   15                                                            
CONECT    7   17                                                            
CONECT    8   24                                                            
CONECT    9   24                                                            
CONECT   10    3   11   12                                                  
CONECT   11    4   10   13                                                  
CONECT   12    5   10   14                                                  
CONECT   13    1   11   15                                                  
CONECT   14    1    2   12                                                  
CONECT   15    6   13                                                       
CONECT   16    2   17   18                                                  
CONECT   17    7   16   19                                                  
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    8    9   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
3-(3-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate	Generator

Chemical Formula

C₁₅H₁₈O₉

Average Mass

342.2980 Da

Monoisotopic Mass

342.09508 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)

InChI Key

OHEYCHKLBCPRLZ-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
Onobrychis viciifolia	LOTUS Database	35616633
Picea glauca	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Senecio cruentus	LOTUS Database	35616633
Vaccinium corymbosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-0.74	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.17 m³·mol⁻¹	ChemAxon
Polarizability	32.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

271602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid (NP0146477)

MOL for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

3D MOL for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

3D SDF for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

3D-SDF for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

PDB for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

3D PDB for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

SMILES for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

INCHI for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

Structure for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)

3D Structure for NP0146477 (3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid)