Bovine Metabolome Database: Showing metabocard for Methoxamine (BMDB0109652)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:11 UTC

Update Date

2020-05-05 18:40:47 UTC

BMDB ID

BMDB0109652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoxamine

Description

Methoxamine, also known as vasoxin or vasoxyl, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methoxamine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methoxamedrine	ChEBI
Methoxamin	ChEBI
Vasoxyl	HMDB
Glaxo wellcome brand 2 OF methoxamine hydrochloride	HMDB
Methoxamine hydrochloride	HMDB
Vasylox	HMDB
Glaxo wellcome brand 1 OF methoxamine hydrochloride	HMDB
Vasoxin	HMDB
Vasoxine	HMDB
Wellcome brand OF methoxamine hydrochloride	HMDB
Hydrochloride, methoxamine	HMDB
Methoxamedrin	HMDB
Metoxamine wellcome	HMDB
Wellcome, metoxamine	HMDB

Chemical Formula

C₁₁H₁₇NO₃

Average Molecular Weight

211.2576

Monoisotopic Molecular Weight

211.120843415

IUPAC Name

2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

Traditional Name

methoxamine

CAS Registry Number

Not Available

SMILES

COC1=CC(C(O)C(C)N)=C(OC)C=C1

InChI Identifier

InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3

InChI Key

WJAJPNHVVFWKKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
P-dimethoxybenzene
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Aralkylamine
Secondary alcohol
1,2-aminoalcohol
Ether
Aromatic alcohol
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amphetamines (CHEBI:6839 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

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	0.41	ALOGPS
logP	0.57	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.84 m³·mol⁻¹	ChemAxon
Polarizability	22.81 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-EI-TOF (Non-derivatized)	splash10-014i-0900000000-c18e80e68507135a55de	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000f-1980000000-5a3cb42851d6378d998c	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-c18e80e68507135a55de	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000f-1980000000-5a3cb42851d6378d998c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-f95f18aaa517d345558f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9170000000-5a7687b88a5e5736ea53	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
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 - LC-ESI-QQ , positive	splash10-03dl-0690000000-5602a5d1ca570bcf9aa6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-1b92cefe5d27ce45aad1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03dj-0900000000-bd56a39cbf83b4b15579	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03kj-1900000000-4dc22029f0246da362e5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01bd-4900000000-5bd9da97330739f95161	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0006-0900000000-89ab0b5f7f3887939aea	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0ai0-9800000000-28efb5b4aad0fd8abd82	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9500000000-6c71c8b0a10f1af4a6f3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0k97-5900000000-725173a2cbd2a15f8105	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03fu-0900000000-0dc780e113d2bc5b1024	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-00f066e5e69f13588eec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05tf-6900000000-59dd8ab3029dd0ce3690	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-188e3234b8e8063962d8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0596-6900000000-3a39f10dd453930e5977	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0900000000-9731c275bf5d63e8a01c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0940000000-d9e757b7d1068e357dec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-0900000000-125668ca28b2b041fda5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-2900000000-6a7f29f71b196055ca17	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0690000000-1aa8bde9e66ac0010632	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-0920000000-56987f7fa245e6bbb475	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06ri-2900000000-03625bf389b14ac47819	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0920000000-70e7df44e0d24606d1a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufu-0900000000-fb436c23667d8faf38ca	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-7900000000-ee5181b465c5fed70f2e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-8c5dbabc0c59be169f69	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 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, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0014861

DrugBank ID

DB00723

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5857

KEGG Compound ID

C07513

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methoxamine

METLIN ID

Not Available

PubChem Compound

6082

PDB ID

Not Available

ChEBI ID

6839

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Methoxamine (BMDB0109652)

Structure for BMDB0109652 (Methoxamine)