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Showing metabocard for Mequinol (HMDB0029696)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2023-02-21 17:19:03 UTC
HMDB IDHMDB0029696
Secondary Accession Numbers
  • HMDB29696
Metabolite Identification
Common NameMequinol
DescriptionMequinol, also known as 4-hydroxyanisole or leucodinine b, 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. Mequinol is a phenolic tasting compound. Mequinol has been detected, but not quantified in, anises (Pimpinella anisum) and sweet marjorams (Origanum majorana). This could make mequinol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Mequinol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029696 (Mequinol)

  Mrv0541 02241217322D          

  9  9  0  0  0  0            999 V2000
    1.4294   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0029696 (Mequinol)

HMDB0029696
     RDKit          3D
Mequinol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8347   -0.6987    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.0188   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.1668   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -0.3922    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.2632    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    0.4194    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.5293    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.9898   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.8550   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.1298    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.7288    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.7743   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.9526    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.6983    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -0.1801    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.5261   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.3129   -2.2234 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  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0029696 (Mequinol)

  Mrv0541 02241217322D          

  9  9  0  0  0  0            999 V2000
    1.4294   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029696

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

> <INCHI_KEY>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.762679643524663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxyphenol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940502868815058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81035092669965

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029696 (Mequinol)

HMDB0029696
     RDKit          3D
Mequinol
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.8347   -0.6987    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    0.0188   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.1668   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -0.3922    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.2632    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    0.4194    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.5293    0.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    0.9898   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.8550   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.1298    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.7288    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.7743   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -0.9526    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -0.6983    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -0.1801    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.5261   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.3129   -2.2234 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  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0029696 (Mequinol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.668  -0.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.668  -2.311   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.668   2.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001  -0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.001   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0029696 (Mequinol)

COMPND    HMDB0029696
HETATM    1  C1  UNL     1      -2.835  -0.699   0.073  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.995   0.019  -0.801  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.666   0.167  -0.477  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.213  -0.392   0.686  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.102  -0.263   1.036  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.977   0.419   0.239  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.322   0.529   0.635  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.533   0.990  -0.940  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.216   0.855  -1.282  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.864  -0.130   1.037  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.431  -1.729   0.276  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.851  -0.774  -0.364  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.887  -0.953   1.361  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.486  -0.698   1.956  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.976  -0.180   0.340  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.260   1.526  -1.550  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.130   1.313  -2.223  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0029696 (Mequinol)

COC1=CC=C(O)C=C1
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INCHI for HMDB0029696 (Mequinol)

InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name4-methoxyphenol
Traditional Namemethoxyphenol
CAS Registry Number150-76-5
SMILES
COC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChI KeyNWVVVBRKAWDGAB-UHFFFAOYSA-N
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
  • 4-alkoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point53 °CNot Available
Boiling Point243.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility40 mg/mL at 25 °CNot Available
LogP1.58Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09516
Phenol Explorer Compound IDNot Available
FooDB IDFDB000886
KNApSAcK IDC00035022
Chemspider ID8665
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMequinol
METLIN IDNot Available
PubChem Compound9015
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027421
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .