Bovine Metabolome Database: Showing metabocard for N-Acetyldopamine (BMDB0096146)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:01:57 UTC

Update Date

2020-04-22 18:56:21 UTC

BMDB ID

BMDB0096146

Secondary Accession Numbers

BMDB96146

Metabolite Identification

Common Name

N-Acetyldopamine

Description

N-Acetyldopamine, also known as NADA or NSC 314644, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a significant number of articles have been published on N-Acetyldopamine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-dopamine	ChEBI
NADA	ChEBI
NSC 314644	ChEBI
N-(2-(3,4-Dihydroxyphenyl)ethyl)acetamide (acd/name 4.0)	HMDB
N-(3,4-Dihydroxyphenethyl)-acetamide	HMDB
{N-[2-(3,} 4-dihydroxyphenyl)ethyl]-acetamide	HMDB
N-Acetyldopamine hydrobromide	HMDB

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.2151

Monoisotopic Molecular Weight

195.089543287

IUPAC Name

N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

Traditional Name

N-[2-(3,4-dihydroxyphenyl)ethyl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)

InChI Key

OFSAJYZMIPNPHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.12	ALOGPS
logP	0.98	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.21 m³·mol⁻¹	ChemAxon
Polarizability	20.52 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-322baeb37e562f230d6e	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2329000000-67034caa51f29fc1db94	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-0900000000-9d6d5d62affd310fe9da	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0900000000-6789a4a05a27ffc8c72e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a73-7900000000-39cce604b533a5ea53da	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-33688bbd5f6fa611ffac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-0abff677c304f51b62c5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-7dbb91adef85d3970a15	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-aa47bc65a9bc174ac576	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ff0-2900000000-b990a78ff0427d33066b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9500000000-8b0884fc3dcbb60f7b8a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-a264295a056435b1570b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ktr-0900000000-7cbcd712f341a1542c87	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-87e5ec45e15e5843ebe9	View in MoNA

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

HMDB0041943

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111680

KNApSAcK ID

C00033243

Chemspider ID

90825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100526

PDB ID

Not Available

ChEBI ID

125678

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Acetyldopamine (BMDB0096146)

Structure for BMDB0096146 (N-Acetyldopamine)