Bovine Metabolome Database: Showing metabocard for p-Octopamine (BMDB0004825)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:10:48 UTC

Update Date

2020-04-22 15:14:13 UTC

BMDB ID

BMDB0004825

Secondary Accession Numbers

BMDB04825

Metabolite Identification

Common Name

p-Octopamine

Description

p-Octopamine belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on p-Octopamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2R-AMINO-1-hydroxyethyl)phenol	ChEBI
Octopamine	ChEBI
p-Hydroxyphenylethanolamine	ChEBI
1-(4-Hydroxyphenyl)-2-aminoethanol	Kegg
(RS)-Octopamine	HMDB
1-(P-Hydroxyphenyl)-2-aminoethanol	HMDB
2-amino-1-(4-Hydroxyphenyl)ethanol	HMDB
4-Hydroxyphenethanolamine	HMDB
4-[2-amino-1-Hydroxyethyl]phenol	HMDB
Analet	HMDB
DL-Octopamine	HMDB
ND 50	HMDB
Norden	HMDB
Norphen	HMDB
Norsympathol	HMDB
Norsympatol	HMDB, MeSH
Norsynephrine	HMDB, MeSH
Norton	HMDB
Racemic octopamine	HMDB
alpha-(Aminoethyl)-4-hydroxybenzenemethanol	MeSH, HMDB
4-Octopamine	MeSH, HMDB
Para-octopamine	MeSH, HMDB
p-Octopamine	MeSH

Chemical Formula

C₈H₁₁NO₂

Average Molecular Weight

153.1784

Monoisotopic Molecular Weight

153.078978601

IUPAC Name

4-[(1R)-2-amino-1-hydroxyethyl]phenol

Traditional Name

norden

CAS Registry Number

104-14-3

SMILES

NC[C@H](O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1

InChI Key

QHGUCRYDKWKLMG-QMMMGPOBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

octopamine (CHEBI:44715 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.9	SANGSTER (1994)

Predicted Properties

Property	Value	Source
logP	-0.94	ALOGPS
logP	-0.32	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.47 m³·mol⁻¹	ChemAxon
Polarizability	16.13 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-1930000000-aeaf6668117443b652df	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-00di-2920000000-eac0ee43846f06375f09	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-7bd2825323961e7e77a7	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2900000000-81a0f8885218fb70dd7d	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-001i-0900000000-993e2ed88ef6cbd70af4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udr-1900000000-db9b6f4a61c3daf758f7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-016u-9100000000-ab8781f9f83be81adeb9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-834d8be6be1cb4372469	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-cad28f34e88b55e5386e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-d9fcac2c9c4b72086177	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-2328bc9b1f20887cb47f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-9c737b155bef78929325	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-44c1b16abed2a7b9fbe2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-14e1257cd6b54b3edba2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-6383cc12ce7bc89e4f00	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f79-1900000000-ab9f3df8e957a181137d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-4327ddc1b08ae5983dc0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-c9ca46ecce749dab367a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-c744792bb2c0286e1b13	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-7331ac4385d3eba8ce49	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-cbccb6320d8f104128fc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0900000000-a5726285752e737a522c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-b95d97e585c7372180c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-147fc77ef53334009935	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul0-0900000000-b6f38730ffcfd9e9109c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-d36206e8975bc1966b3b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-0900000000-c03df9235598a17ae503	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-1900000000-c93e89c01e85cd1dda77	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-6900000000-1d918dbc915a91967696	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0004825

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

ChEBI ID

References

Synthesis Reference

Hinsberg, O. Nucleus-substituted hydroxyl derivatives of b-amino-a-hydroxy-a-arylethanes and b-amino-a-bisarylethanes. (1923), DE 373286 CAN 18:14396 AN 1924:14396

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for p-Octopamine (BMDB0004825)

Structure for BMDB0004825 (p-Octopamine)