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Showing metabocard for 4-Methoxybenzyl alcohol (HMDB0034241)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:41 UTC
Update Date2023-02-21 17:24:05 UTC
HMDB IDHMDB0034241
Secondary Accession Numbers
  • HMDB34241
Metabolite Identification
Common Name4-Methoxybenzyl alcohol
Description4-Methoxybenzyl alcohol belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-Methoxybenzyl alcohol is a sweet, caramel, and chocolate tasting compound. 4-Methoxybenzyl alcohol is found, on average, in the highest concentration within anises (Pimpinella anisum). 4-Methoxybenzyl alcohol has also been detected, but not quantified in, herbs and spices. This could make 4-methoxybenzyl alcohol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl alcohol.
Structure
Data?1677000245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034241 (4-Methoxybenzyl alcohol)

  Mrv0541 05061307402D          

 10 10  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
    1.4289    0.0000    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
    1.4289    0.8250    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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0034241 (4-Methoxybenzyl alcohol)

HMDB0034241
     RDKit          3D
4-Methoxybenzyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5399    0.5305    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.3271   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.1305   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.0631   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.2637   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.2684   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.4820    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.4606    1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.0735    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.1269    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.1816    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    0.2059   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.5759    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.0677   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.4166   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.2743   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -1.4692   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.3799    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.0801    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.2756    1.6174 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
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0034241 (4-Methoxybenzyl alcohol)

  Mrv0541 05061307402D          

 10 10  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
    1.4289    0.0000    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
    1.4289    0.8250    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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034241

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

> <INCHI_KEY>
MSHFRERJPWKJFX-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.908805513791496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-methoxyphenyl)methanol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.048224783

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.022862165663575

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7888000887387516

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
39.3371

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methoxybenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034241 (4-Methoxybenzyl alcohol)

HMDB0034241
     RDKit          3D
4-Methoxybenzyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5399    0.5305    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.3271   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.1305   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -0.0631   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.2637   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.2684   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.4820    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803   -0.4606    1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073   -0.0735    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    0.1269    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.1816    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    0.2059   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    1.5759    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.0677   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.4166   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715    0.2743   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590   -1.4692   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.3799    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.0801    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.2756    1.6174 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
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0034241 (4-Methoxybenzyl alcohol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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       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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    9                                                       
CONECT    7    2    3    6                                                  
CONECT    8    4    5   10                                                  
CONECT    9    6                                                            
CONECT   10    1    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034241 (4-Methoxybenzyl alcohol)

COMPND    HMDB0034241
HETATM    1  C1  UNL     1       3.540   0.531   0.204  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.576   0.327  -0.783  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.225   0.131  -0.523  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.344  -0.063  -1.565  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.024  -0.264  -1.332  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.501  -0.268  -0.038  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.953  -0.482   0.198  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.280  -0.461   1.534  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.607  -0.073   0.992  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.754   0.127   0.773  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.321  -0.182   1.041  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.544   0.206  -0.182  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.620   1.576   0.545  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.672  -0.068  -2.598  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.719  -0.417  -2.156  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.571   0.274  -0.353  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.259  -1.469  -0.208  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.098   0.380   1.995  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.998  -0.080   1.999  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.416   0.276   1.617  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    9
CONECT    7    8   16   17
CONECT    8   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0034241 (4-Methoxybenzyl alcohol)

COC1=CC=C(CO)C=C1
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INCHI for HMDB0034241 (4-Methoxybenzyl alcohol)

InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name(4-methoxyphenyl)methanol
Traditional NameP-methoxybenzyl alcohol
CAS Registry Number105-13-5
SMILES
COC1=CC=C(CO)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI KeyMSHFRERJPWKJFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzyl alcohol
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24 - 25 °CNot Available
Boiling Point259.00 to 260.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2 mg/mL at 20 °CNot Available
LogP1.10Not 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012554
KNApSAcK IDC00053979
Chemspider ID21105859
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnisyl alcohol
METLIN IDNot Available
PubChem Compound7738
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001251
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.. .