Showing Compound 3-Methoxytyramine (FDB021876)

Record Information

Version

1.0

Creation date

2011-09-21 00:04:22 UTC

Update date

2015-10-09 22:28:48 UTC

Primary ID

FDB021876

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methoxytyramine

Description

3-Methoxytyramine, also known as 3-O-methyldopamine, 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. 3-Methoxytyramine exists in all living organisms, ranging from bacteria to humans. 3-Methoxytyramine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methoxytyramine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methoxytyramine.

CAS Number

554-52-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methoxy-4-hydroxyphenylethyl amine	HMDB
3-O-Methyldopamine	HMDB
4-(2-Amino-ethyl)-2-methoxy-phenol	HMDB
4-(2-Aminoethyl)-2-methoxy-phenol	HMDB
4-(2-Aminoethyl)-2-methoxyphenol	HMDB
5-(2-Aminoethyl)guaiacol	HMDB
Methoxytyramine	HMDB
3-Methoxytyramine hydrochloride	HMDB
3-Methoxytyramine	hmdb
3-O-methyldopamine	hmdb
4-(2-amino-ethyl)-2-methoxy-phenol	hmdb
4-(2-aminoethyl)-2-methoxy-Phenol	hmdb
5-(2-aminoethyl)guaiacol	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	5.36 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	0.53	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	9.64	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	18.21 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

Chemical Formula

C9H13NO2

IUPAC name

4-(2-aminoethyl)-2-methoxyphenol

InChI Identifier

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

InChI Key

DIVQKHQLANKJQO-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

167.205

Monoisotopic Molecular Weight

167.094628665

Classification

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
Monocyclic benzene moiety
Ether
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:1582 )
methoxybenzene (CHEBI:1582 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Organ and components:

Brain

Subcellular:

Cytoplasm

Biofluid and excreta:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methoxytyramine, 3 TMS, GC-MS Spectrum	splash10-00dr-2900000000-57b1653ec21d5aed99ae	Spectrum
GC-MS	3-Methoxytyramine, non-derivatized, GC-MS Spectrum	splash10-00dr-2900000000-57b1653ec21d5aed99ae	Spectrum
Predicted GC-MS	3-Methoxytyramine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-6900000000-d04baf61f1b9c22278b3	Spectrum
Predicted GC-MS	3-Methoxytyramine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-9550000000-cf6955d311ff0f030176	Spectrum
Predicted GC-MS	3-Methoxytyramine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methoxytyramine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methoxytyramine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methoxytyramine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-0900000000-4e9a34f44fa20fd4d805	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9200000000-78e8a8758da00cc24c66	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014l-9000000000-146285917801bb44d792	Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-00di-0900000000-74c2d306bf6eb6a07be2	Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0900000000-d1ca0694bd5e8bd36f69	Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0900000000-eeed4de3e7f5f72519af	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-c2bf7cc0e159aec8bc9c	Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0900000000-48bfff9436f67210714a	Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-f6ed6533d3bfc4041eda	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-e166795428a247265de9	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-6f72ae33fa2456098759	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-35e2f48ababcd5fd3868	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-fd53e2a3964d0617e0da	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9700000000-fdcc846a0eca87296609	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0900000000-cb0f2ccb662476519dde	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0900000000-ef5b01d09a8667741704	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy1-9600000000-4ac4df62e408ef8fd47c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-2f9cbc34c2bce5dc77ad	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-55720e7caeb2db7b0bc1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-6900000000-6902b729d46692ea6897	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gi0-0900000000-64fba7f95df6be1d30dd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-d564daf5d8113bc09867	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0690-9600000000-5ce880a874434cb99139	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-104aad9eca02be4778f8	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0900000000-5fb5b2b3ed01da825735	Spectrum

NMR

Type	Description	View
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Spectrum