Showing Compound Cysteic acid (FDB023061)

Record Information

Version

1.0

Creation date

2011-09-21 00:24:02 UTC

Update date

2018-05-28 18:34:59 UTC

Primary ID

FDB023061

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cysteic acid

Description

Cysteic acid, also known as cysteate or 3-sulfoalanine, 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 a very strong basic compound (based on its pKa). Cysteic acid exists in all living species, ranging from bacteria to humans.

CAS Number

498-40-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
2-Amino-3-sulfopropanoate	HMDB
2-amino-3-sulfopropanoate	hmdb
2-Amino-3-sulfopropanoic acid	HMDB
2-amino-3-sulfopropanoic acid	hmdb
2-Amino-3-sulfopropionate	HMDB
2-Amino-3-sulfopropionic acid	HMDB
3 Sulfoalanine	HMDB
3-Sulfoalanine	ChEBI
3-Sulphoalanine	Generator
Acid, cysteic	HMDB

Showing 1 to 10 of 37 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H7NO5S

IUPAC name

2-amino-3-sulfopropanoic acid

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

Isomeric SMILES

NC(CS(O)(=O)=O)C(O)=O

Average Molecular Weight

169.156

Monoisotopic Molecular Weight

169.004493029

Classification

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 )

Ontology

Disposition

Biological location:

Subcellular:

Mitochondria

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cysteic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-4987d9a40ecc2c214dc3	Spectrum
Predicted GC-MS	Cysteic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-9200000000-63aac0a32cfc85b50ddd	Spectrum
Predicted GC-MS	Cysteic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Cysteic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0900000000-e495810d64e3e38da2bd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0uxr-0900000000-02df293f7975b82ac3b7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-47bca80f8407522228fc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-45eccf44b0be54ef5703	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-9800000000-32b77b0eb11d32fe32bd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-47bca80f8407522228fc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6103b341ba1eeaf705ef	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b3cbcae68d66f83d26cc	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0159-9800000000-c9f345d26f9e3b45c607	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-e31af2162892af224283	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-d763c2e7d917148c530c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-0158ea55e5c9dfde9dc7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0089-9000000000-510d6054b2f3b09e2920	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cfa2835cc0b2b29ec110	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-aa53bbb90f5cdd3a6d83	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-3900000000-0626b1961d0517861451	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-29ef424c41f3119ec633	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-cc1dd155bb25f8c9a20f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-2900000000-8fc583c963f43919bf50	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-1900000000-00b8a4b9bbedfa9bf252	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9800000000-18c40d4b99159222b563	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-7a313e5ca76d5a55eb56	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-5900000000-967c249c15d798909745	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9200000000-c02c1daafa3bc2cec519	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-80973e7856292311a36d	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17285

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02757

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

35186

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB

Showing 1 to 10 of 29 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Aspartate aminotransferase, cytoplasmic	GOT1	P17174
Aspartate aminotransferase, mitochondrial	GOT2	P00505
Cysteine sulfinic acid decarboxylase	CSAD	Q9Y600
Glutamate decarboxylase 1	GAD1	Q99259
Glutamate decarboxylase 2	GAD2	Q05329