ContaminantDB: Cysteic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:47:37 UTC

Update Date

2016-11-09 01:21:19 UTC

Accession Number

CHEM035471

Identification

Common Name

Cysteic acid

Class

Small Molecule

Description

Cysteic acid, also known as cysteic acid or Cysteic acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Cysteic acid is possibly soluble (in water) and a very strong basic compound (based on its pKa). Cysteic acid exists in all living species, ranging from bacteria to humans. Cysteic acid participates in a number of enzymatic reactions, within cattle. In particular, Cysteic acid can be converted into taurine through the action of the enzyme cysteine sulfinic acid decarboxylase. In addition, Cysteic acid can be converted into taurine; which is catalyzed by the enzyme glutamate decarboxylase 1. In cattle, cysteic acid is involved in the metabolic pathway called the taurine and hypotaurine metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Sulfoalanine	ChEBI
beta-Sulfoalanine	ChEBI
Cysteine sulfonic acid	ChEBI
3-Sulphoalanine	Generator
b-Sulfoalanine	Generator
b-Sulphoalanine	Generator
beta-Sulphoalanine	Generator
Β-sulfoalanine	Generator
Β-sulphoalanine	Generator
Cysteine sulfonate	Generator
Cysteine sulphonate	Generator
Cysteine sulphonic acid	Generator
Cysteate	Generator
2-Amino-3-sulfopropanoate	HMDB
2-Amino-3-sulfopropanoic acid	HMDB
2-Amino-3-sulfopropionate	HMDB
2-Amino-3-sulfopropionic acid	HMDB
Cepteate	HMDB
Cepteic acid	HMDB
Cipteate	HMDB
Cipteic acid	HMDB
Cysteinate	HMDB
Cysteinesulfonate	HMDB
Cysteinesulfonic acid	HMDB
Cysteinic acid	HMDB
Cysterate	HMDB
Cysteric acid	HMDB
L-Cysteate	HMDB
L-Cysteic acid	HMDB
3 Sulfoalanine	HMDB
Acid, cysteic	HMDB
beta Sulfoalanine	HMDB

Chemical Formula

C₃H₇NO₅S

Average Molecular Mass

169.156 g/mol

Monoisotopic Mass

169.004 g/mol

CAS Registry Number

13100-82-8

IUPAC Name

2-amino-3-sulfopropanoic acid

Traditional Name

cysteic acid

SMILES

NC(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)

InChI Key

XVOYSCVBGLVSOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:21260 )
amino sulfonic acid (CHEBI:21260 )
alanine derivative (CHEBI:21260 )
carboxyalkanesulfonic acid (CHEBI:21260 )
cysteine derivative (CHEBI:21260 )

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	13.56 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-4987d9a40ecc2c214dc3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9200000000-63aac0a32cfc85b50ddd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0900000000-e495810d64e3e38da2bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0uxr-0900000000-02df293f7975b82ac3b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-47bca80f8407522228fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-45eccf44b0be54ef5703	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-9800000000-32b77b0eb11d32fe32bd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-47bca80f8407522228fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6103b341ba1eeaf705ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b3cbcae68d66f83d26cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0159-9800000000-c9f345d26f9e3b45c607	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-e31af2162892af224283	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-d763c2e7d917148c530c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-0158ea55e5c9dfde9dc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0089-9000000000-510d6054b2f3b09e2920	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cfa2835cc0b2b29ec110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-aa53bbb90f5cdd3a6d83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-3900000000-0626b1961d0517861451	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-29ef424c41f3119ec633	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cc1dd155bb25f8c9a20f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-2900000000-8fc583c963f43919bf50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-1900000000-00b8a4b9bbedfa9bf252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9800000000-18c40d4b99159222b563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-7a313e5ca76d5a55eb56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-5900000000-967c249c15d798909745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9200000000-c02c1daafa3bc2cec519	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-80973e7856292311a36d	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum