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Showing NP-Card for 5-(hydroxymethyl)-2-methoxybenzene-1,3-diol (NP0236132)

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Record Information
Version2.0
Created at2022-09-06 18:57:20 UTC
Updated at2022-09-06 18:57:20 UTC
NP-MRD IDNP0236132
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(hydroxymethyl)-2-methoxybenzene-1,3-diol
Description5-(Hydroxymethyl)-2-methoxybenzene-1,3-diol, also known as 3,5-dihydroxy-4-methoxybenzyl alcohol or dhmba compound, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-(hydroxymethyl)-2-methoxybenzene-1,3-diol is found in Crassostrea gigas. 5-(hydroxymethyl)-2-methoxybenzene-1,3-diol was first documented in 2010 (PMID: 20823607). Based on a literature review very few articles have been published on 5-(hydroxymethyl)-2-methoxybenzene-1,3-diol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)


  Mrv1652309062220572D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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   -0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    0.8250    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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4906   -0.4727   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -0.0704   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.0287   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -1.0303   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.2415   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.9452   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.2618    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.3880    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -0.8037    0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.3228    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    1.2181   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    2.2925    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    0.4024    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -1.0015    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -1.1701   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -3.0525   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -1.8013   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.5908    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    1.2490    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376   -0.6287   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    2.2698    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    3.1940    0.3818 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)


  Mrv1652309062220572D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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   -0.0000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000    0.8250    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
  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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236132

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
CCZSPEMGEIWYHD-UHFFFAOYSA-N

> <FORMULA>
C8H10O4

> <MOLECULAR_WEIGHT>
170.164

> <EXACT_MASS>
170.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.565177822349742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-2-methoxybenzene-1,3-diol

> <JCHEM_LOGP>
0.4410941396666671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.001083847144953

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.611613640565388

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443937622987825

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
43.298899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-2-methoxybenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)

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PDB for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   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   1.540   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  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)
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SMILES for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)
COC1=C(O)C=C(CO)C=C1O
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INCHI for NP0236132 (5-(hydroxymethyl)-2-methoxybenzene-1,3-diol)
InChI=1S/C8H10O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3,9-11H,4H2,1H3
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View in JSmol
Synonyms
ValueSource
3,5-Dihydroxy-4-methoxybenzyl alcoholMeSH
DHMBA compoundMeSH
Chemical FormulaC8H10O4
Average Mass170.1640 Da
Monoisotopic Mass170.05791 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(CO)C=C1O
InChI Identifier
InChI=1S/C8H10O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-3,9-11H,4H2,1H3
InChI KeyCCZSPEMGEIWYHD-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
Crassostrea gigasLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Anisole
    • 

  • Benzyl alcohol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Resorcinol
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17255793  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16097842  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fang Z, Jeong SY, Jung HA, Choi JS, Min BS, Woo MH: Anticholinesterase and antioxidant constituents from Gloiopeltis furcata. Chem Pharm Bull (Tokyo). 2010 Sep;58(9):1236-9. doi: 10.1248/cpb.58.1236. [PubMed:20823607  ] 
  2. LOTUS database [Link]