MiMeDB: Showing metabocard for 2-Hydroxyphenethylamine (MMDBc0031991)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:47 UTC

Update Date

2022-08-31 18:27:13 UTC

MiMeDB ID

MMDBc0031991

Metabolite Identification

Common Name

2-Hydroxyphenethylamine

Description

NULL

Structure

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

Synonyms

Not Available

Chemical Formula

C₈H₁₁NO

Average Molecular Weight

137.179

Monoisotopic Molecular Weight

137.084063979

IUPAC Name

2-amino-1-phenylethan-1-ol

Traditional Name

β phenylethanolamine

CAS Registry Number

Not Available

SMILES

NCC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2

InChI Key

ULSIYEODSMZIPX-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	21.4 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.47	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.49 m³·mol⁻¹	ChemAxon
Polarizability	15.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-001i-9300000000-3c170028e90978bc78a4	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-7900000000-4e2e2029648810b69611	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
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0000900000-548706c8c2ce9f09a548	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-0900000000-c3f1f0f273348db1d32d	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-6900000000-bdb37afcb3284184bb38	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fk9-2900000000-3bcb695c5b0cc370aa24	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0900000000-86abd5e86e5c59cb0a09	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-9c580bd32266d4f02916	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-3768160518b34fa45421	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-e243bccdf642ef6d157c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3900000000-e0a333a28c523433bf7f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-ae56725698697f1c1902	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-bd82f79b668f12d41456	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-f2517cf936d9f21d158a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-51bc9ce0c5b6d016f940	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-ed3ceb3389fd7dae6eab	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0900000000-7cef59c17238b64bcf36	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0900000000-2c5c6655275c45187596	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9700000000-1cbd1ee009138bc1c30a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-f801fd7106bd297ab8be	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05n0-2900000000-f0de7984aa0ca45bf458	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-2d60aec56b29f9023bce	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-a937d4b5d96c3f30b42d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9400000000-8d40a0ed200312a3740e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-d9f9fa7efd82edc1a2d7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-3900000000-461ccf661690efd8885e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016u-8900000000-c402bd52eafa7e43b742	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Testis

Tissue Locations

Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76c6c6ca8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference
Cirrhosis	Decreased	This associated disease is originally imported from HMDB metabolite HMDB0001065 concentration id 87789	Association	Human Blood		3137238	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Animal	Milk	Bos taurus	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.00052	0.00052	Adult (>18 years old)	Both	Cirrhosis	HMDB	3137238	details
Human	Detected and Quantified	0.00033	0.00023	Adult (>18 years old)	Both	Normal	HMDB	3137238	details
Human	Detected and Quantified	0.0052	0.0016	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.	details
Human Testis	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Gee CL, Nourse A, Hsin AY, Wu Q, Tyndall JD, Grunewald GL, McLeish MJ, Martin JL: Disulfide-linked dimers of human adrenaline synthesizing enzyme PNMT are catalytically active. Biochim Biophys Acta. 2005 Jun 15;1750(1):82-92. doi: 10.1016/j.bbapap.2005.03.006. Epub 2005 Apr 2. [PubMed:15893506 ]
Evinger MJ, Mathew E, Cikos S, Powers JF, Lee YS, Sheikh S, Ross RA, Tischler AS: Nicotine stimulates expression of the PNMT gene through a novel promoter sequence. J Mol Neurosci. 2005;26(1):39-55. doi: 10.1385/JMN:26:1:039. [PubMed:15968085 ]
Buller KM, Hamlin AS, Osborne PB: Dissection of peripheral and central endogenous opioid modulation of systemic interleukin-1beta responses using c-fos expression in the rat brain. Neuropharmacology. 2005 Aug;49(2):230-42. doi: 10.1016/j.neuropharm.2005.03.014. [PubMed:15993445 ]
Davidoff MS, Ungefroren H, Middendorff R, Koeva Y, Bakalska M, Atanassova N, Holstein AF, Jezek D, Pusch W, Muller D: Catecholamine-synthesizing enzymes in the adult and prenatal human testis. Histochem Cell Biol. 2005 Sep;124(3-4):313-23. doi: 10.1007/s00418-005-0024-x. Epub 2005 Oct 28. [PubMed:16052322 ]

Showing metabocard for 2-Hydroxyphenethylamine (MMDBc0031991)

MOL for #<Metabolite:0x000055b76db8bc60>

3D MOL for #<Metabolite:0x000055b76db8bc60>

3D SDF for #<Metabolite:0x000055b76db8bc60>

3D-SDF for #<Metabolite:0x000055b76db8bc60>

PDB for #<Metabolite:0x000055b76db8bc60>

3D PDB for #<Metabolite:0x000055b76db8bc60>

SMILES for #<Metabolite:0x000055b76db8bc60>

INCHI for #<Metabolite:0x000055b76db8bc60>

Structure for #<Metabolite:0x000055b76db8bc60>

3D Structure for #<Metabolite:0x000055b76db8bc60>