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Showing metabocard for 1-Methoxy-4-propylbenzene (HMDB0032626)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2023-02-21 17:22:32 UTC
HMDB IDHMDB0032626
Secondary Accession Numbers
  • HMDB32626
Metabolite Identification
Common Name1-Methoxy-4-propylbenzene
Description1-Methoxy-4-propylbenzene, also known as para-propylanisole, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Methoxy-4-propylbenzene is a sweet, anise, and fennel tasting compound. 1-Methoxy-4-propylbenzene has been detected, but not quantified in, herbs and spices. This could make 1-methoxy-4-propylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-4-propylbenzene.
Structure
Data?1677000152
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032626 (1-Methoxy-4-propylbenzene)

  Mrv0541 05061306362D          

 11 11  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
    0.0000    2.4750    0.0000 C   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
    0.7145   -1.2375    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   -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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032626 (1-Methoxy-4-propylbenzene)

HMDB0032626
     RDKit          3D
1-Methoxy-4-propylbenzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.0986   -0.4943   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.5560    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.7117   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.5307   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.0380   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.1830   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.2335    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.0996    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.4829   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8067    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.9468    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.3646   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.4662   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -0.6303    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.4019   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.6369    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.6060    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.8573   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.3648   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.6360   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -0.4156    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.5602   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.0425   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    1.1473    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.4012    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0032626 (1-Methoxy-4-propylbenzene)

  Mrv0541 05061306362D          

 11 11  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
    0.0000    2.4750    0.0000 C   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
    0.7145   -1.2375    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   -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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032626

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
KBHWKXNXTURZCD-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.97670466065163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-propylbenzene

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.2181332696666667

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817099971138765

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.76440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1-methoxy-4-propyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032626 (1-Methoxy-4-propylbenzene)

HMDB0032626
     RDKit          3D
1-Methoxy-4-propylbenzene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.0986   -0.4943   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.5560    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.7117   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.5307   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.0380   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.1830   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    0.2335    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.0996    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.4829   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8067    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.9468    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.3646   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.4662   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214   -0.6303    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.4019   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.6369    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    1.6060    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.8573   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.3648   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.6360   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -0.4156    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.5602   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.0425   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    1.1473    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.4012    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  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  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0032626 (1-Methoxy-4-propylbenzene)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    4    5    6                                                  
CONECT   10    7    8   11                                                  
CONECT   11    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032626 (1-Methoxy-4-propylbenzene)

COMPND    HMDB0032626
HETATM    1  C1  UNL     1      -4.099  -0.494  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.604  -0.556   0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.923   0.712  -0.390  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.458   0.531  -0.128  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.378  -0.038  -1.066  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.716  -0.183  -0.780  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.229   0.234   0.432  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.575   0.100   0.748  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.422  -0.483  -0.217  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.395   0.807   1.381  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.058   0.947   1.083  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.355  -1.365  -0.773  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.330   0.466  -0.590  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.621  -0.630   0.843  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.125  -1.402  -0.420  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.372  -0.637   1.191  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.237   1.606   0.187  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.078   0.857  -1.478  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.043  -0.365  -2.025  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.383  -0.636  -1.526  1.00  0.00           H  
HETATM   21  H10 UNL     1       5.467  -0.416   0.169  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.107  -1.560  -0.317  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.317  -0.042  -1.220  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.771   1.147   2.351  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.572   1.401   1.850  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   11
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   10
CONECT    8    9
CONECT    9   21   22   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0032626 (1-Methoxy-4-propylbenzene)

CCCC1=CC=C(OC)C=C1
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INCHI for HMDB0032626 (1-Methoxy-4-propylbenzene)

InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name1-methoxy-4-propylbenzene
Traditional Namebenzene, 1-methoxy-4-propyl-
CAS Registry Number104-45-0
SMILES
CCCC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
InChI KeyKBHWKXNXTURZCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 to 213.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility63.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.656 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010570
KNApSAcK IDC00056377
Chemspider ID13850344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7702
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024291
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.. .