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Showing NP-Card for 3,4-dihydroxybenzyl alcohol (NP0310496)

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Record Information
Version2.0
Created at2022-09-11 05:51:09 UTC
Updated at2022-09-11 05:51:09 UTC
NP-MRD IDNP0310496
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-dihydroxybenzyl alcohol
Description4-(Hydroxymethyl)benzene-1,2-diol, also known as 3,4-dihydroxybenzyl alcohol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-(Hydroxymethyl)benzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,4-dihydroxybenzyl alcohol is found in Protea obtusifolia. 4-(Hydroxymethyl)benzene-1,2-diol exists in all living organisms, ranging from bacteria to humans.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0310496 (3,4-dihydroxybenzyl alcohol)


  Mrv1652310101711592D          

 10 10  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
    1.4289    0.8250    0.0000 C   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   -1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0310496 (3,4-dihydroxybenzyl alcohol)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1290   -0.1620    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.8491    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.3191    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -1.0061    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.5191    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.7222    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.2349    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.6153    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.3605   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.1037   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -0.5508   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    1.2193   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.6494    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.6590    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -2.5574    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.2040    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    2.3291   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.1699   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 10  2  0
 10  8  1  0
  8  9  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
 10 18  1  0
  9 17  1  0
  7 16  1  0
  5 15  1  0
  4 14  1  0
M  END
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3D SDF for NP0310496 (3,4-dihydroxybenzyl alcohol)


  Mrv1652310101711592D          

 10 10  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
    1.4289    0.8250    0.0000 C   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   -1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2

> <INCHI_KEY>
PCYGLFXKCBFGPC-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.138

> <EXACT_MASS>
140.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.74843080853864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.5987654053333333

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.673006800653372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.223423764691091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.814701092931175

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
36.835699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0310496 (3,4-dihydroxybenzyl alcohol)

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PDB for NP0310496 (3,4-dihydroxybenzyl alcohol)
HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    5    8                                                       
CONECT    5    1    3    4                                                  
CONECT    6    2    7    9                                                  
CONECT    7    3    6   10                                                  
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0310496 (3,4-dihydroxybenzyl alcohol)
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SMILES for NP0310496 (3,4-dihydroxybenzyl alcohol)
OCC1=CC(O)=C(O)C=C1
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INCHI for NP0310496 (3,4-dihydroxybenzyl alcohol)
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
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Synonyms
ValueSource
3,4-Dihydroxybenzyl alcoholKegg
Chemical FormulaC7H8O3
Average Mass140.1380 Da
Monoisotopic Mass140.04734 Da
IUPAC Name4-(hydroxymethyl)benzene-1,2-diol
Traditional Name3,4-dihydroxybenzyl alcohol
CAS Registry NumberNot Available
SMILES
OCC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2
InChI KeyPCYGLFXKCBFGPC-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
Protea obtusifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentCatechols  
Alternative Parents
Substituents
  • Catechol
    • 

  • Benzyl alcohol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP-0.08ALOGPS
logP0.6ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)9.22ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.84 m³·mol⁻¹ChemAxon
Polarizability13.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0179995  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14110  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]