Showing Compound N-Acetylcystathionine (FDB022987)

Record Information

Version

1.0

Creation date

2011-09-21 00:22:53 UTC

Update date

2015-07-21 06:57:27 UTC

Primary ID

FDB022987

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Acetylcystathionine

Description

N-Acetylcystathionine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylcystathionine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetylcystathionine a potential biomarker for the consumption of these foods. N-Acetylcystathionine, with regard to humans, has been linked to the inborn metabolic disorder cystathioninuria. Based on a literature review very few articles have been published on N-Acetylcystathionine.

CAS Number

20619-80-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulfanyl)butanoate	Generator, HMDB
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoate	Generator, HMDB
(2S)-2-Amino-4-({2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl}sulphanyl)butanoic acid	Generator, HMDB
N-Monoacetylcystathionine	HMDB, MeSH
N-monoacetylcystathionine	hmdb
Nac-cysta	HMDB, MeSH
S-(2-(acetylamino)-2-Carboxyethyl)-L-homocysteine	HMDB
S-(2-(acetylamino)-2-carboxyethyl)-L-Homocysteine	hmdb
S-(L-2-(acetylamino)-2-Carboxyethyl)-L-homocysteine	HMDB, MeSH
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine	hmdb

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.53 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.01 m³·mol⁻¹	ChemAxon
Polarizability	26.06 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

C9H16N2O5S

IUPAC name

(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid

InChI Identifier

InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1

InChI Key

QWACVTVBTRSCRL-PKPIPKONSA-N

Isomeric SMILES

CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O

Average Molecular Weight

264.299

Monoisotopic Molecular Weight

264.077992322

Classification

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid
L-alpha-amino acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Acetamide
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Dialkylthioether
Thioether
Sulfenyl compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect:

Health condition:

Cystathioninuria

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Urine

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	N-Acetylcystathionine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9220000000-72ff365709580fd404f5	Spectrum
Predicted GC-MS	N-Acetylcystathionine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9311000000-ad841d4cc92e0e5ed39b	Spectrum
Predicted GC-MS	N-Acetylcystathionine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0590000000-db0ea3d4b6872a696df6	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05px-7930000000-14a2bb074489a863d8c0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f8i-8900000000-a064391c7ff453f93812	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1790000000-5e1a61a1973e6b217935	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3940000000-b45c7441294a69453464	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0540-9400000000-1c9a833247eb0f22dd70	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0190000000-a4c84ef6ba31ac77260c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5910000000-c4cec46a31a8050c9021	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9200000000-b70350a9d9bac99e485d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0930000000-edce3554c55e3e70e021	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0900000000-f1be98f16b54886a8c34	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-25b767f975fe6c4d060f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

134252

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

152314

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02381

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N-Acetylcystathionine (FDB022987)

Structure for FDB022987 (N-Acetylcystathionine)