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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-04-06 16:20:15 UTC

Update Date

2023-02-21 17:17:42 UTC

HMDB ID

HMDB0012162

Secondary Accession Numbers

HMDB12162

Metabolite Identification

Common Name

4-Methoxytyramine

Description

4-Methoxytyramine is a catecholamine derivative. Catecholamines are important components of the central nervous system. A number of diseases are characterized by abnormal levels of catecholamines. For example, patients with Parkinson's disease have lower levels of dopamine than normal. L-3,4-Dihydroxyphennylalanune (L-Dopa), a catechol a-amino acid, is widely used in the treatment of Parkinson's disease. When L-Dopa is given orally to patients, the most prominent metabolite is 3-methoxy-4-hydroxyphenylalanine. However, a part of L-Dopa is methylated to 3-hydroxy-4-methylphenylalanine and to 3-hydroxy-4-methoxyphenethylamine. It has been reported that 4-O-methylation of catecholamines is implicated in some neuropsychiatric disorders and thus 3-hydroxy-4-methoxyphenethylamine appears to be the endogenous "toxin" in Parkinson's disease. Consequently, the determination of plasma levels of 3-hydroxy-4-methoxyphenethylamine is important following oral L-Dopa therapy (PMID: 6518609 ).

Structure

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

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      29.363 -24.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.672 -20.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.903 -22.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.982 -19.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.212 -18.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.982 -22.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.212 -20.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.212 -23.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.672 -23.399   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      33.982 -16.731   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      33.982 -24.733   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.903 -24.733   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    6    9   11                                                  
CONECT    9    3    8   12                                                  
CONECT   10    5                                                            
CONECT   11    8                                                            
CONECT   12    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-methoxyphenethylamine	MeSH
3-Hydroxy-4-methoxyphenethylamine hydrochloride	MeSH
3-Hydroxy-4-methoxy-benzeneethanamine	HMDB
4-(2-Aminoethyl)guaiacol hydrochloride	HMDB
4-Methoxy-3-hydroxyphenethylamine hydrochloride	HMDB
4-O-Methyldopamine	HMDB
5-(2-Aminoethyl)-2-methoxyphenol	HMDB
5-Hydroxy-4-methoxy-benzeneethanamine	HMDB
Lopac-H-3132	HMDB

Chemical Formula

C₉H₁₃NO₂

Average Molecular Weight

167.205

Monoisotopic Molecular Weight

167.094628665

IUPAC Name

5-(2-aminoethyl)-2-methoxyphenol

Traditional Name

5-(2-aminoethyl)-2-methoxyphenol

CAS Registry Number

3213-30-7

SMILES

COC1=C(O)C=C(CCN)C=C1

InChI Identifier

InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3

InChI Key

WJXQFVMTIGJBFX-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
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
2-arylethylamine
Aralkylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Ether
Hydrocarbon derivative
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 6518609)

Source

Endogenous

Endogenous (HMDB: HMDB0012162)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.68 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	0.45	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.73 m³·mol⁻¹	ChemAxon
Polarizability	18.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.812	31661259
DarkChem	[M-H]-	135.064	31661259
DeepCCS	[M+H]+	138.293	30932474
DeepCCS	[M-H]-	134.466	30932474
DeepCCS	[M-2H]-	172.019	30932474
DeepCCS	[M+Na]+	147.557	30932474
AllCCS	[M+H]+	137.1	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.2	32859911
AllCCS	[M+Na]+	142.3	32859911
AllCCS	[M-H]-	137.9	32859911
AllCCS	[M+Na-2H]-	139.1	32859911
AllCCS	[M+HCOO]-	140.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxytyramine	COC1=C(O)C=C(CCN)C=C1	2468.6	Standard polar	33892256
4-Methoxytyramine	COC1=C(O)C=C(CCN)C=C1	1631.4	Standard non polar	33892256
4-Methoxytyramine	COC1=C(O)C=C(CCN)C=C1	1584.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxytyramine,1TMS,isomer #1	COC1=CC=C(CCN)C=C1O[Si](C)(C)C	1623.8	Semi standard non polar	33892256
4-Methoxytyramine,1TMS,isomer #2	COC1=CC=C(CCN[Si](C)(C)C)C=C1O	1732.4	Semi standard non polar	33892256
4-Methoxytyramine,2TMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C)C=C1O[Si](C)(C)C	1765.0	Semi standard non polar	33892256
4-Methoxytyramine,2TMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C)C=C1O[Si](C)(C)C	1844.2	Standard non polar	33892256
4-Methoxytyramine,2TMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C)C=C1O[Si](C)(C)C	2002.2	Standard polar	33892256
4-Methoxytyramine,2TMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	1961.8	Semi standard non polar	33892256
4-Methoxytyramine,2TMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2027.8	Standard non polar	33892256
4-Methoxytyramine,2TMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2206.6	Standard polar	33892256
4-Methoxytyramine,3TMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	1993.1	Semi standard non polar	33892256
4-Methoxytyramine,3TMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2001.9	Standard non polar	33892256
4-Methoxytyramine,3TMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	1981.7	Standard polar	33892256
4-Methoxytyramine,1TBDMS,isomer #1	COC1=CC=C(CCN)C=C1O[Si](C)(C)C(C)(C)C	1875.4	Semi standard non polar	33892256
4-Methoxytyramine,1TBDMS,isomer #2	COC1=CC=C(CCN[Si](C)(C)C(C)(C)C)C=C1O	1989.4	Semi standard non polar	33892256
4-Methoxytyramine,2TBDMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2253.6	Semi standard non polar	33892256
4-Methoxytyramine,2TBDMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2285.9	Standard non polar	33892256
4-Methoxytyramine,2TBDMS,isomer #1	COC1=CC=C(CCN[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2260.2	Standard polar	33892256
4-Methoxytyramine,2TBDMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2389.6	Semi standard non polar	33892256
4-Methoxytyramine,2TBDMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2422.4	Standard non polar	33892256
4-Methoxytyramine,2TBDMS,isomer #2	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	2348.6	Standard polar	33892256
4-Methoxytyramine,3TBDMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2673.6	Semi standard non polar	33892256
4-Methoxytyramine,3TBDMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2590.4	Standard non polar	33892256
4-Methoxytyramine,3TBDMS,isomer #1	COC1=CC=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2330.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxytyramine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6900000000-04f173662830730ff7b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxytyramine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9830000000-566fa08a0eace6a43306	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxytyramine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 10V, Positive-QTOF	splash10-0gb9-0900000000-cb0f2ccb662476519dde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 20V, Positive-QTOF	splash10-0uxr-0900000000-249e196fc14d685f1468	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 40V, Positive-QTOF	splash10-0uy0-9600000000-7665f4c41242de21beee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 10V, Negative-QTOF	splash10-014i-0900000000-6a246c6614040c50b45f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 20V, Negative-QTOF	splash10-014i-0900000000-960e238c3ffc12d3e76f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 40V, Negative-QTOF	splash10-006x-6900000000-1863ab44a6327bc1600e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 10V, Negative-QTOF	splash10-014i-0900000000-104aad9eca02be4778f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 20V, Negative-QTOF	splash10-014i-0900000000-bf79255353759d5bb555	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 40V, Negative-QTOF	splash10-03di-4900000000-4bc14a5573948760fa6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 10V, Positive-QTOF	splash10-0uk9-0900000000-ffaf9ba27484aab63eba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 20V, Positive-QTOF	splash10-0udi-0900000000-d5dbb5d2c0ce720e3d23	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxytyramine 40V, Positive-QTOF	splash10-016r-9400000000-09c2c0d9b7b25467cf15	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.022 +/- 0.015 uM	Adult (>18 years old)	Not Specified	Parkinson's disease	6518609	details

Associated Disorders and Diseases

Disease References

Parkinson's disease
Ishimitsu T, Hirose S, Asahara K, Imaizumi M: The formation of 3-hydroxy-4-methoxyphenylalanine and 3-hydroxy-4-methoxyphenethylamine in plasma during L-DOPA therapy in patients with Parkinson's disease. Chem Pharm Bull (Tokyo). 1984 Aug;32(8):3320-2. [PubMed:6518609 ]

Associated OMIM IDs

168600 (Parkinson's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028818

KNApSAcK ID

C00042126

Chemspider ID

1685

KEGG Compound ID

Not Available

BioCyc ID

CPD-7665

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1748

PDB ID

Not Available

ChEBI ID

89641

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ishimitsu T, Hirose S, Asahara K, Imaizumi M: The formation of 3-hydroxy-4-methoxyphenylalanine and 3-hydroxy-4-methoxyphenethylamine in plasma during L-DOPA therapy in patients with Parkinson's disease. Chem Pharm Bull (Tokyo). 1984 Aug;32(8):3320-2. [PubMed:6518609 ]

Showing metabocard for 4-Methoxytyramine (HMDB0012162)

MOL for HMDB0012162 (4-Methoxytyramine)

3D MOL for HMDB0012162 (4-Methoxytyramine)

3D SDF for HMDB0012162 (4-Methoxytyramine)

3D-SDF for HMDB0012162 (4-Methoxytyramine)

PDB for HMDB0012162 (4-Methoxytyramine)

3D PDB for HMDB0012162 (4-Methoxytyramine)

SMILES for HMDB0012162 (4-Methoxytyramine)

INCHI for HMDB0012162 (4-Methoxytyramine)

Structure for HMDB0012162 (4-Methoxytyramine)

3D Structure for HMDB0012162 (4-Methoxytyramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra