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Showing NP-Card for 5-(methoxymethyl)benzene-1,2,3-triol (NP0220075)

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Record Information
Version2.0
Created at2022-09-05 21:17:11 UTC
Updated at2022-09-05 21:17:12 UTC
NP-MRD IDNP0220075
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(methoxymethyl)benzene-1,2,3-triol
Description3,4,5-Trihydroxybenzyl methyl ether belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. 5-(methoxymethyl)benzene-1,2,3-triol is found in Grateloupia filicina. Based on a literature review very few articles have been published on 3,4,5-trihydroxybenzyl methyl ether.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)


  Mrv1652309052223172D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   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
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   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
    0.0000    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
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
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3D MOL for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7221    0.2560   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.2552   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.1839    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -0.1588    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.0047    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    1.0254    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    2.1877    0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.0664   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -0.0181   -0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -1.2151   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.3445   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -1.2395   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.6140   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.7845   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    0.9425    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.5329    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -1.1950    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.8622    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    2.9968    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.8535   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -3.1862   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -2.1391   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)


  Mrv1652309052223172D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   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
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   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
    0.7145   -0.4125    0.0000 C   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
    0.0000    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
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3

> <INCHI_KEY>
YAXUEWSAEFZPFJ-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.805384346617796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxymethyl)benzene-1,2,3-triol

> <JCHEM_LOGP>
0.9383265873333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.068815110100838

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.836802617528635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132348619858329

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
43.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(methoxymethyl)benzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)

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PDB for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)
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SMILES for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)
COCC1=CC(O)=C(O)C(O)=C1
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INCHI for NP0220075 (5-(methoxymethyl)benzene-1,2,3-triol)
InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H10O4
Average Mass170.1640 Da
Monoisotopic Mass170.05791 Da
IUPAC Name5-(methoxymethyl)benzene-1,2,3-triol
Traditional Name5-(methoxymethyl)benzene-1,2,3-triol
CAS Registry NumberNot Available
SMILES
COCC1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3
InChI KeyYAXUEWSAEFZPFJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Grateloupia filicinaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenetriols and derivatives  
Direct ParentPyrogallols and derivatives  
Alternative Parents
Substituents
  • Pyrogallol derivative
    • 

  • Benzylether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.94ChemAxon
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.57 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10474885  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14261265  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]