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L-serine O-sulfate

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Overview

Structure
DrugBank ID
DB03497
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
L-serine O-sulfate
DrugBank Accession Number
DB03497
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 185.156
Monoisotopic: 184.999407651
Chemical Formula
C3H7NO6S
Synonyms
  • O-sulfo-L-serine
  • O-sulfonato-L-serine
  • Serine O-sulfate
  • Sulfoserine
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Pharmacology

Indication

Not Available

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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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Sulfuric acid monoesters / Alkyl sulfates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alkyl sulfate / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, L-serine derivative, O-sulfoamino acid (CHEBI:15829)
Affected organisms
Not Available

Chemical Identifiers

UNII
81K4VO7FNP
CAS number
626-69-7
InChI Key
LFZGUGJDVUUGLK-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
IUPAC Name
(2S)-2-amino-3-(sulfooxy)propanoic acid
SMILES
N[C@@H](COS(O)(=O)=O)C(O)=O

References

General References
Not Available
KEGG Compound
C02703
PubChem Compound
164701
PubChem Substance
46507668
ChemSpider
144384
BindingDB
17663
ChEBI
15829
ChEMBL
CHEMBL28885
ZINC
ZINC000004095907
PDBe Ligand
OSE
PDB Entries
1ea7 / 1yln / 2pvv / 4hf7 / 5v8d / 6dwq / 6dwr / 6hoo / 7s7d

Clinical Trials

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility40.7 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.6Chemaxon
logS-0.66ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.92 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity32.03 m3·mol-1Chemaxon
Polarizability14.9 Å3Chemaxon
Number of Rings0Chemaxon
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-MSsplash10-0006-9400000000-b93f124b280f3f3cd35c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-0900000000-80402557d7f34b01d1d1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9400000000-41084ae8b13269eca73c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9200000000-16908fc671b0f1897fde
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9100000000-fd0e21ea35ff4d991016
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-9000000000-199f5c8da9602d4a8352
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-7900000000-02ddca38d6ebc057f963
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-d048f8b059d03c2fa14d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7e220176be958dea5a5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-a7ecfff17f079df01030
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fu-9000000000-40b0d992aa7d8b54b1c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-a2df566aa858cae51932
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]-133.6283437
predicted
DarkChem Lite v0.1.0
[M-H]-132.09294
predicted
DeepCCS 1.0 (2019)
[M+H]+133.8564437
predicted
DarkChem Lite v0.1.0
[M+H]+134.37125
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.3237437
predicted
DarkChem Lite v0.1.0
[M+Na]+142.11305
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52