Showing Compound Methionyl-Aspartate (FDB111990)

Record Information

Version

1.0

Creation date

2020-04-06 12:01:23 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB111990

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methionyl-Aspartate

Description

Methionyl-Aspartate, also known as m-D dipeptide or met-asp, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Methionyl-Aspartate 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 methionyl-aspartate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methionyl-Aspartate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}butanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}butanedioate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}butanedioic acid	HMDB
L-Methionyl-L-aspartate	HMDB
m-D Dipeptide	HMDB
MD Dipeptide	HMDB
Met-asp	HMDB
Methionine aspartate dipeptide	HMDB
Methionine-aspartate dipeptide	HMDB
Methionyl-aspartic acid	Generator

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.4 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.42	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	60.92 m³·mol⁻¹	ChemAxon
Polarizability	25.71 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

2-[2-amino-4-(methylsulfanyl)butanamido]butanedioic acid

InChI Identifier

InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)

InChI Key

QTZXSYBVOSXBEJ-UHFFFAOYSA-N

Isomeric SMILES

CSCCC(N)C(=O)NC(CC(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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Thioether
Dialkylthioether
Sulfenyl compound
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Amine
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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	Methionyl-Aspartate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gc0-9650000000-d0b3160b375bf0df24d2	Spectrum
Predicted GC-MS	Methionyl-Aspartate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fgo-9334000000-1661f0c898a861e68235	Spectrum
Predicted GC-MS	Methionyl-Aspartate, 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	splash10-0fr2-0390000000-14773d5d343666568a62	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-9840000000-5aa2c9098eba244a5628	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-9100000000-c7b0d79a8662983f5b88	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-4090000000-61d72532ce9dec256d0e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9230000000-b15b76ac10410f41a8b6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-4b0bacd6883c2e46bccb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0590000000-6206e46c2280ff4baaa6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-2920000000-595aa628d03048ecc496	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08g0-9300000000-f606674564f93fedf7e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-0090000000-c73fc5e08948f8583aaf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9400000000-4ca56cbb03ad45ac653e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-9000000000-4e0bfecc5129c8908b2c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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 Methionyl-Aspartate (FDB111990)

Structure for FDB111990 (Methionyl-Aspartate)