Showing Compound (R)-Octopamine (FDB010584)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:12 UTC

Update date

2019-11-26 03:03:51 UTC

Primary ID

FDB010584

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(R)-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. p-Octopamine has been detected, but not quantified in, several different foods, such as fruits, domestic pigs (Sus scrofa domestica), green vegetables, citrus, and chickens (Gallus gallus). This could make p-octopamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Octopamine.

CAS Number

876-04-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(RS)-Octopamine	HMDB
1-(4-Hydroxyphenyl)-2-aminoethanol	Kegg
1-(P-Hydroxyphenyl)-2-aminoethanol	HMDB
2-amino-1-(4-Hydroxyphenyl)ethanol	HMDB
4-(2R-AMINO-1-hydroxyethyl)phenol	ChEBI
4-[2-amino-1-Hydroxyethyl]phenol	HMDB
4-Hydroxyphenethanolamine	HMDB
4-Octopamine	MeSH, HMDB
alpha-(Aminoethyl)-4-hydroxybenzenemethanol	MeSH, HMDB
Analet	HMDB

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	17.2 g/L	ALOGPS
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	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H11NO2

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

153.1784

Monoisotopic Molecular Weight

153.078978601

Classification

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

Physiological effect

Health effect:

Health condition:

Cirrhosis

Vascular disorders:

Hypertension

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Source:

Biological:

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	-0.90	SANGSTER (1994)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 62.73%; H 7.24%; N 9.14%; O 20.89%	DFC
Melting Point	Mp 160 approx.°	DFC
Optical Rotation	[a]D -56 (c, 1 in 1M HCl)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(R)-Octopamine, 3 TMS, GC-MS Spectrum	splash10-0udi-1930000000-aeaf6668117443b652df	Spectrum
GC-MS	(R)-Octopamine, 4 TMS, GC-MS Spectrum	splash10-00di-2920000000-eac0ee43846f06375f09	Spectrum
Predicted GC-MS	(R)-Octopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9400000000-7bd2825323961e7e77a7	Spectrum
Predicted GC-MS	(R)-Octopamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2900000000-81a0f8885218fb70dd7d	Spectrum
Predicted GC-MS	(R)-Octopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - , negative	splash10-001i-0900000000-993e2ed88ef6cbd70af4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udr-1900000000-db9b6f4a61c3daf758f7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-016u-9100000000-ab8781f9f83be81adeb9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-834d8be6be1cb4372469	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-cad28f34e88b55e5386e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-d9fcac2c9c4b72086177	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-2328bc9b1f20887cb47f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-9c737b155bef78929325	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-44c1b16abed2a7b9fbe2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-14e1257cd6b54b3edba2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-6383cc12ce7bc89e4f00	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f79-1900000000-ab9f3df8e957a181137d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-4327ddc1b08ae5983dc0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-c9ca46ecce749dab367a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-c744792bb2c0286e1b13	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-7331ac4385d3eba8ce49	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-cbccb6320d8f104128fc	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0900000000-a5726285752e737a522c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-b95d97e585c7372180c2	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-147fc77ef53334009935	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul0-0900000000-b6f38730ffcfd9e9109c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-d36206e8975bc1966b3b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-0900000000-c03df9235598a17ae503	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-1900000000-c93e89c01e85cd1dda77	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-6900000000-1d918dbc915a91967696	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

440266

Pubchem Substance ID

Not Available

ChEBI ID

44715

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

FFG71-J:FFG75-N

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Octopamine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (R)-Octopamine (FDB010584)

Structure for FDB010584 ((R)-Octopamine)