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Tyramine O-sulfate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Tyramine O-sulfate
DrugBank Accession Number
DB14630
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 217.242
Monoisotopic: 217.040878535
Chemical Formula
C8H11NO4S
Synonyms
  • Tyramine sulfate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfuric acids and derivatives
Sub Class
Arylsulfates
Direct Parent
Phenylsulfates
Alternative Parents
Phenethylamines / Phenoxy compounds / 2-arylethylamines / Aralkylamines / Sulfuric acid monoesters / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
2-arylethylamine / Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SIA20BP28W
CAS number
30223-92-8
InChI Key
DYDUXGMDSXJQFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
IUPAC Name
[4-(2-aminoethyl)phenyl]oxidanesulfonic acid
SMILES
NCCC1=CC=C(OS(O)(=O)=O)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0006409
ChemSpider
134849
ChEBI
133530

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.63 mg/mLALOGPS
logP-1.2ALOGPS
logP-0.4Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-1.9Chemaxon
pKa (Strongest Basic)9.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.62 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity51.26 m3·mol-1Chemaxon
Polarizability20.62 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-8910000000-0508da81ac2d53818813
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-0890000000-ae325ab94e74861b4ba7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-f58279b39357595244ac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0970000000-dbdd267fe54524738eca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-9500000000-fe7d7cd3a446c20034f4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9010000000-f8f02fb1af454954cda5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-029t-9000000000-0c40119edf15bd19779c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.53172
predicted
DarkChem Lite v0.1.0
[M-H]-154.11412
predicted
DarkChem Lite v0.1.0
[M-H]-143.89722
predicted
DeepCCS 1.0 (2019)
[M+H]+154.83422
predicted
DarkChem Lite v0.1.0
[M+H]+155.16742
predicted
DarkChem Lite v0.1.0
[M+H]+146.2552
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.29182
predicted
DarkChem Lite v0.1.0
[M+Na]+154.37052
predicted
DarkChem Lite v0.1.0
[M+Na]+154.22641
predicted
DeepCCS 1.0 (2019)

Drug created at August 31, 2018 22:51 / Updated at June 12, 2020 16:53