ContaminantDB: (R)-cysteate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:41:20 UTC

Update Date

2016-11-09 01:22:32 UTC

Accession Number

CHEM041761

Identification

Common Name

(R)-cysteate

Class

Small Molecule

Description

The L-enantiomer of cysteic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-Amino-3-sulfopropanoic acid	ChEBI
2-Amino-3-sulfopropionic acid	ChEBI
3-SulfO-L-alanine	ChEBI
3-Sulfoalanine	ChEBI
CYSTEINEsulfonIC ACID	ChEBI
L-Cysteate	ChEBI
(2R)-2-Amino-3-sulfopropanoate	Generator
(2R)-2-Amino-3-sulphopropanoate	Generator
(2R)-2-Amino-3-sulphopropanoic acid	Generator
2-Amino-3-sulfopropionate	Generator
2-Amino-3-sulphopropionate	Generator
2-Amino-3-sulphopropionic acid	Generator
3-SulphO-L-alanine	Generator
3-Sulphoalanine	Generator
CYSTEINEsulfonate	Generator
CYSTEINEsulphonate	Generator
CYSTEINEsulphonic acid	Generator
L-Cysteic acid	Generator, KEGG
(R)-Cysteic acid	Generator
L-3-Sulfoalanine	PhytoBank
Cysteic acid	PhytoBank
2-Amino-3-sulfopropanoic acid	PhytoBank
Cysteate	PhytoBank
DL-Cysteic acid	PhytoBank

Chemical Formula

C₃H₇NO₅S

Average Molecular Mass

169.156 g/mol

Monoisotopic Mass

169.004 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2R)-2-amino-3-sulfopropanoic acid

Traditional Name

cysteinesulfonic acid

SMILES

N[C@@H](CS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

InChI Key

XVOYSCVBGLVSOL-REOHCLBHSA-N

Chemical Taxonomy

Description

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

Substituents

L-alpha-amino acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:17285 )
L-cysteine derivative (CHEBI:17285 )
amino sulfonic acid (CHEBI:17285 )
L-alanine derivative (CHEBI:17285 )
cysteic acid (CHEBI:17285 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	73.6 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.44 m³·mol⁻¹	ChemAxon
Polarizability	13.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0007-0943000000-1d97089dee96ad182e9e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0005-0931000000-fd074c9b7b6c7cd26045	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-4987d9a40ecc2c214dc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-83b26d7ef640da5d48f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9700000000-8ac23739e322af3109a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-3246ac201a0ef6bbea3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-6900000000-a44660a681bccb82d3db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9100000000-fc5bb72f475f391b4c32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b34732b72a907964e4dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00du-9800000000-71fd8850e61a65684278	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9100000000-d8eb3d82de5850aeca3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0cb9736802cb900754b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-ac47982aac0b86e45cd1	Spectrum