MiMeDB: Showing metabocard for 1-Phenylethylamine (MMDBc0000402)

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:36:57 UTC

Update Date

2024-10-09 15:29:09 UTC

Metabolite ID

MMDBc0000402

Metabolite Identification

Common Name

1-Phenylethylamine

Description

1-Phenylethylamine, or alpha-phenethylamine, is an amine. Individual enantiomers of this basic compound are useful for performing chiral resolution of acidic compounds by forming diastereomeric salts. -- Wikipedia .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-1-phenylethane	ChEBI
1-Phenethylamine	ChEBI
alpha-Aminoethylbenzene	ChEBI
alpha-Methylbenzenemethanamine	ChEBI
alpha-Methylbenzylamine	ChEBI
alpha-Phenylethylamine	ChEBI
a-Aminoethylbenzene	Generator
Α-aminoethylbenzene	Generator
a-Methylbenzenemethanamine	Generator
Α-methylbenzenemethanamine	Generator
a-Methylbenzylamine	Generator
Α-methylbenzylamine	Generator
a-Phenylethylamine	Generator
Α-phenylethylamine	Generator

Molecular Formula

C₈H₁₁N

Average Mass

121.1796

Monoisotopic Mass

121.089149357

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

InChI Key

RQEUFEKYXDPUSK-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	318.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	122.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	245.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	295.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	292.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	342.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	931.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	332.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	386.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	235.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	384.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	201.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	118.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	86.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	421.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	74.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	271.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	697.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	755.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	1-Phenylethylamine_TMS_1	CC(N[Si](C)(C)C)C1=CC=CC=C1	standard non polar	2025-10-23	2158.64
Gas Chromatography	1-Phenylethylamine_TMS_2	CC(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1847.94
Gas Chromatography	1-Phenylethylamine_TMS_1	CC(N[Si](C)(C)C)C1=CC=CC=C1	standard polar	2025-10-23	1731.05
Gas Chromatography	1-Phenylethylamine_TMS_2	CC(C1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1876.92

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Urine

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
MMDBp0191832	Amine oxidase [flavin-containing] B	Unknown	P27338	Homo sapiens
MMDBp0191840	Amine oxidase [flavin-containing] A	Unknown	P21397	Homo sapiens
MMDBp0191948	Aromatic-L-amino-acid decarboxylase	Enzyme	P20711	Homo sapiens
MMDBp0192060	Membrane primary amine oxidase	Unknown	Q16853	Homo sapiens
MMDBp0192061	Retina-specific copper amine oxidase	Unknown	O75106	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Parkinson's disease	Slight Decrease	Association	Human Blood	HMDB	11197147

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	5	Human feces; Human ; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.0071	0.0045	uM	Adult (>18 years old)	Both	Parkinson's disease	HMDB	11197147
Human Blood	Detected and Quantified	0.014	0.0065	uM	Adult (>18 years old)	Both	Normal	HMDB	11197147
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.14	0.027	uM	Adult (>18 years old)	Both	Normal	HMDB	6527139
Human Urine	Detected and Quantified	0.0070	0.002	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	27543620

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1-Phenylethylamine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

670

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Miura Y: Plasma beta-phenylethylamine in Parkinson's disease. Kurume Med J. 2000;47(4):267-72. doi: 10.2739/kurumemedj.47.267. [PubMed:11197147 ]
Samonina-Kosicka J, Kanska M: Mechanistic studies of reactions catalysed by diamine oxidase using isotope effects. Isotopes Environ Health Stud. 2013;49(3):357-64. doi: 10.1080/10256016.2013.825612. [PubMed:24117430 ]

Showing metabocard for 1-Phenylethylamine (MMDBc0000402)

MOL for #<Metabolite:0x00007f2e2cfecc00>

3D MOL for #<Metabolite:0x00007f2e2cfecc00>

3D SDF for #<Metabolite:0x00007f2e2cfecc00>

3D-SDF for #<Metabolite:0x00007f2e2cfecc00>

PDB for #<Metabolite:0x00007f2e2cfecc00>

3D PDB for #<Metabolite:0x00007f2e2cfecc00>

SMILES for #<Metabolite:0x00007f2e2cfecc00>

INCHI for #<Metabolite:0x00007f2e2cfecc00>

Structure for #<Metabolite:0x00007f2e2cfecc00>

3D Structure for #<Metabolite:0x00007f2e2cfecc00>