MiMeDB: Showing metabocard for Dihydroeugenol (MMDBc0047684)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:37:49 UTC

Update Date

2024-04-30 20:28:45 UTC

Metabolite ID

MMDBc0047684

Metabolite Identification

Common Name

Dihydroeugenol

Description

2-Methoxy-4-propylphenol 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. 2-Methoxy-4-propylphenol is a sweet, allspice, and anise tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-propylphenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   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       2.667  -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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9                                                            
CONECT   12    2   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Synonyms

Value	Source
(4-Hydroxy-3-methoxyphenyl)propane	HMDB
1-(4-Hydroxy-3-methoxyphenyl)propane	HMDB
1-Propyl-3-methoxy-4-hydroxybenzene	HMDB
2-Methoxy-4-(1-propyl)phenol	HMDB
2-Methoxy-4-N-propylphenol	HMDB
2-Methoxy-4-propyl-phenol	HMDB
2-Methoxy-4-propylphenol (P-propylguaiacol)	HMDB
2-Methoxy-4-propylphenol, 9ci	HMDB
4-Hydroxy-3-methoxypropylbenzene	HMDB
4-Propyl-2-methoxyphenol	HMDB
4-Propyl-2-methoxyphenol (4-propylguaiacol)	HMDB
4-Propyl-guaiacol	HMDB
4-Propyl-O-methoxyphenol	HMDB
4-Propylguaiacol	HMDB
5-Propyl-O-hydroxyanisole	HMDB
Cerulignol	HMDB
Coerulignol	HMDB
Dihydroeugenol	HMDB
Eugenol dihydro	HMDB
Guaiacylpropane	HMDB
P-N-Propylguaiacol	HMDB
P-Propylguaiacol	HMDB
Phenol, 4-propyl, 2-methoxy	HMDB
Propylguaiacol	HMDB

Molecular Formula

C₁₀H₁₄O₂

Average Mass

166.217

Monoisotopic Mass

166.099379692

IUPAC Name

2-methoxy-4-propylphenol

Traditional Name

phenol, 2-methoxy-4-propyl-

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

InChI Key

PXIKRTCSSLJURC-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenylpropane
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.91	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.75 m³·mol⁻¹	ChemAxon
Polarizability	18.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9i-2900000000-51ab1f04188439c1f663	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-8690000000-12ed44035d829a9f7ff4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-646bc22bdc72fdc8df59	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-60aaf34920a151b1ce53	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9200000000-bb7502bb9a8701783095	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-397c386607b8c61e83b4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-a72a438f24be53c7f640	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mn-4900000000-c92b92d205fe2182af19	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-349584a3f625d5b5807f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-93843d8e2b9d8bf8ec66	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06dl-9600000000-470288177a1f018791d9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-516a0ffed3b219171b90	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016v-5900000000-b4131d503f35ea146386	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005c-9100000000-0fc7a6cb0cf0bac4a906	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-7900000000-972dcdcdab5502fe481a	2014-09-20	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0032135

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008859

KNApSAcK ID

Not Available

Chemspider ID

16763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17739

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Dihydroeugenol (MMDBc0047684)

MOL for #<Metabolite:0x00007f46d5797cc8>

3D MOL for #<Metabolite:0x00007f46d5797cc8>

3D SDF for #<Metabolite:0x00007f46d5797cc8>

3D-SDF for #<Metabolite:0x00007f46d5797cc8>

PDB for #<Metabolite:0x00007f46d5797cc8>

3D PDB for #<Metabolite:0x00007f46d5797cc8>

SMILES for #<Metabolite:0x00007f46d5797cc8>

INCHI for #<Metabolite:0x00007f46d5797cc8>

Structure for #<Metabolite:0x00007f46d5797cc8>

3D Structure for #<Metabolite:0x00007f46d5797cc8>