NP-MRD: Showing NP-Card for 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid (NP0240623)

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Record Information

Version

2.0

Created at

2022-09-07 00:29:40 UTC

Updated at

2022-09-07 00:29:40 UTC

NP-MRD ID

NP0240623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid

Description

4-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid is found in Cordyceps cicadae. 4-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.2987    3.3951   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.3541   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.1021   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.8969   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.3170    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.5635    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754    0.3445    0.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -1.7839    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.3236    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -1.0871    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.1210    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    0.4134   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -0.4029    0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3449    0.1424    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.2443    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4410    0.8867    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    2.0240    0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.7194   -0.0889 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4623   -1.4464    0.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8750   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.5624   -0.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9782   -2.6980   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.6295   -1.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    0.5201   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    3.7469    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    4.2342   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    3.0467   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    1.6694   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542   -1.9105    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -2.2700    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -1.9074    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.3925    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -1.0850    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    1.1936    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.6454    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    2.4153    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.1355   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -1.4675   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607   -0.9762   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.1937   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.7709   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -3.1161    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.1831   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.2513   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 15  1  0
 15 16  1  0
 16 17  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
 13 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 18  1  0
  3 11  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 18 37  1  6
 15 33  1  1
 16 34  1  0
 16 35  1  0
 17 36  1  0
 13 32  1  1
 10 31  1  0
  9 30  1  0
  4 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  8 29  1  0
 23 43  1  6
 24 44  1  0
 21 41  1  6
 22 42  1  0
M  END


  Mrv1533004251509582D          

 24 25  0  0  0  0            999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CO)OC(OC2=CC=C(C=C2OC)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O9/c1-21-9-5-7(14(19)20)3-4-8(9)23-15-12(18)11(17)13(22-2)10(6-16)24-15/h3-5,10-13,15-18H,6H2,1-2H3,(H,19,20)

> <INCHI_KEY>
JZUUBLXPQTVXPP-UHFFFAOYSA-N

> <FORMULA>
C15H20O9

> <MOLECULAR_WEIGHT>
344.316

> <EXACT_MASS>
344.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.070598596279154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.4553494529999995

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.262821386090463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.097357091038153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981301259400377

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
78.65390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoate	Generator

Chemical Formula

C₁₅H₂₀O₉

Average Mass

344.3160 Da

Monoisotopic Mass

344.11073 Da

IUPAC Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid

Traditional Name

4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1C(CO)OC(OC2=CC=C(C=C2OC)C(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C15H20O9/c1-21-9-5-7(14(19)20)3-4-8(9)23-15-12(18)11(17)13(22-2)10(6-16)24-15/h3-5,10-13,15-18H,6H2,1-2H3,(H,19,20)

InChI Key

JZUUBLXPQTVXPP-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
Cordyceps cicadae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Sugar acid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	-0.44	ALOGPS
logP	-0.46	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.65 m³·mol⁻¹	ChemAxon
Polarizability	33.07 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

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

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 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid (NP0240623)

MOL for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

3D MOL for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

3D SDF for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

3D-SDF for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

PDB for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

3D PDB for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

SMILES for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

INCHI for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

Structure for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)

3D Structure for NP0240623 (4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-methoxybenzoic acid)