NP-MRD: Showing NP-Card for 3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid (NP0240702)

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Record Information

Version

2.0

Created at

2022-09-07 00:35:28 UTC

Updated at

2022-09-07 00:35:28 UTC

NP-MRD ID

NP0240702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Description

MCULE-9673508197 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. 3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid is found in Aristolochia kaempferi, Carthamus oxyacanthus, Davallia mariesii, Eurycorymbus cavaleriei, Hypericum sikokumontanum, Larix kaempferi, Onobrychis viciifolia, Picea glauca, Pinus sylvestris, Prunus domestica and Sargentodoxa cuneata. MCULE-9673508197 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.1578   -0.5140    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -0.4406    1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -0.3977   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.4264   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.3849   -2.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.4132   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.4718   -2.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -0.3760   -4.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.3130   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -0.2839   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.3254   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.2966    0.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.2263    0.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4028    1.0096    0.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    1.2727    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488    2.6674    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    2.6771    2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    0.3017    1.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5282    0.6365    2.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.1354    0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8835   -1.6058   -0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -1.3902    0.7536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2443   -1.7921    1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    0.4161    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.8333    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -1.3692    2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -0.4802   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    0.5162   -5.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -0.2792   -3.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.2259   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.1969   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    1.1414   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    3.3750    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    2.9552    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    3.5054    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.4167    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    0.8177    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -1.7267    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -2.2625   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2451    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.2964    2.6989 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
  4  5  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  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
  5  6  1  0
  6  8  1  0
  6  7  2  0
 11  3  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  6
 15 32  1  6
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  6
 23 41  1  0
  8 28  1  0
M  END


  Mrv1533004161523382D          

 23 24  0  0  0  0            999 V2000
   -1.4289    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
    0.0000   -1.6500    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
   -0.7145   -2.8875    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
   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
    1.4289   -2.4750    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
  1  2  1  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)

> <INCHI_KEY>
JYFOSWJYZIVJPO-UHFFFAOYSA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01765739276276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.0984759566666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200014907685965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.097357092526834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
73.9027

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
3-Methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator

Chemical Formula

C₁₄H₁₈O₉

Average Mass

330.2890 Da

Monoisotopic Mass

330.09508 Da

IUPAC Name

3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)

InChI Key

JYFOSWJYZIVJPO-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
Aristolochia kaempferi	LOTUS Database	35616633
Carthamus oxyacanthus	LOTUS Database	35616633
Davallia mariesii	LOTUS Database	35616633
Eurycorymbus cavaleriei	LOTUS Database	35616633
Hypericum sikokumontanum	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Onobrychis viciifolia	LOTUS Database	35616633
Picea glauca	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Prunus domestica	LOTUS Database	35616633
Sargentodoxa cuneata	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
Hexose monosaccharide
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Sugar acid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
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	-0.97	ALOGPS
logP	-1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	73.9 m³·mol⁻¹	ChemAxon
Polarizability	31.02 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

14132336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid (NP0240702)

MOL for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

3D MOL for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

3D SDF for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

3D-SDF for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

PDB for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

3D PDB for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

SMILES for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

INCHI for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

Structure for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)

3D Structure for NP0240702 (3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid)