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Showing metabocard for 2-Methoxy-5-prop-1-enylphenol (HMDB0301748)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:51:06 UTC
Update Date2021-09-22 16:51:06 UTC
HMDB IDHMDB0301748
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methoxy-5-prop-1-enylphenol
Description2-methoxy-5-prop-1-enylphenol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-methoxy-5-prop-1-enylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methoxy-5-prop-1-enylphenol can be found in sesame, which makes 2-methoxy-5-prop-1-enylphenol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

  Mrv0541 02241220522D          

 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 C   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
    0.7145   -0.4125    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
    0.0000    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
    0.0000   -1.6500    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
  2  1  1  4  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

HMDB0301748
     RDKit          3D
2-Methoxy-5-prop-1-enylphenol
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4234   -0.5560   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.5081   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.0071    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.0924    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.3703   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.2318   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.3363    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.4760    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    0.0033   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.8031    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.3763    2.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.6723    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -1.5647   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -0.4406    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.1893   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.8974   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.3864    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.8239   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.5957   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.4822   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.1076   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    0.2969   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    1.4562    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.0354    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 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
  2 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

  Mrv0541 02241220522D          

 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 C   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
    0.7145   -0.4125    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
    0.0000    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
    0.0000   -1.6500    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
  2  1  1  4  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301748

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3

> <INCHI_KEY>
LHJZSWVADJCBNI-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.358937569579165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-(prop-1-en-1-yl)phenol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856368431075763

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888191663183701

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.8619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-(prop-1-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

HMDB0301748
     RDKit          3D
2-Methoxy-5-prop-1-enylphenol
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4234   -0.5560   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.5081   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.0071    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    0.0924    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.3703   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.2318   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.3363    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    0.4760    0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    0.0033   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.8031    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.3763    2.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.6723    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -1.5647   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -0.4406    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    0.1893   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -0.8974   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    0.3864    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.8239   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.5957   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.4822   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -1.1076   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1328    0.2969   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    1.4562    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.0354    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 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
  2 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

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  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

COMPND    HMDB0301748
HETATM    1  C1  UNL     1       4.423  -0.556  -0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.957  -0.508  -0.573  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.216   0.007   0.366  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.768   0.092   0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.077  -0.370  -0.805  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.310  -0.232  -0.767  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.951   0.336   0.300  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.348   0.476   0.339  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.084   0.003  -0.778  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.257   0.803   1.396  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.933   1.376   2.467  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.112   0.672   1.371  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.781  -1.565  -0.713  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.701  -0.441   0.663  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.919   0.189  -1.062  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.516  -0.897  -1.462  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.742   0.386   1.250  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.555  -0.824  -1.663  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.870  -0.596  -1.625  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.601   0.482  -1.679  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.010  -1.108  -0.828  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.133   0.297  -0.752  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.940   1.456   2.452  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.670   1.035   2.227  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5   12
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   10
CONECT    8    9
CONECT    9   20   21   22
CONECT   10   11   12   12
CONECT   11   23
CONECT   12   24
END
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SMILES for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

COC1=C(O)C=C(C=CC)C=C1
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INCHI for HMDB0301748 (2-Methoxy-5-prop-1-enylphenol)

InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name2-methoxy-5-(prop-1-en-1-yl)phenol
Traditional Name2-methoxy-5-(prop-1-en-1-yl)phenol
CAS Registry Number104-46-1
SMILES
COC1=C(O)C=C(C=CC)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3
InChI KeyLHJZSWVADJCBNI-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
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB000338
KNApSAcK IDNot Available
Chemspider ID518417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound596370
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available