Showing Compound Aspartyl-Methionine (FDB111813)

Record Information

Version

1.0

Creation date

2020-04-06 11:30:45 UTC

Update date

2020-04-06 23:43:21 UTC

Primary ID

FDB111813

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Aspartyl-Methionine

Description

Aspartyl-Methionine, also known as D-m dipeptide or asp-met, 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. Aspartyl-Methionine 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 aspartyl-methionine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Aspartyl-Methionine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}propanoate	HMDB
3-Amino-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propanoate	HMDB
3-Amino-3-{[1-carboxy-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}propanoic acid	HMDB
Asp-met	HMDB
Aspartate methionine dipeptide	HMDB
Aspartate-methionine dipeptide	HMDB
Aspartylmethionine	HMDB
D-m Dipeptide	HMDB
DM Dipeptide	HMDB
L-Aspartyl-L-methionine	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.58 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	8.53	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

3-amino-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propanoic acid

InChI Identifier

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

InChI Key

DYDKXJWQCIVTMR-UHFFFAOYSA-N

Isomeric SMILES

CSCCC(NC(=O)C(N)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
Alpha-amino acid amide
Alpha-amino acid or derivatives
Thia fatty acid
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	Aspartyl-Methionine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9210000000-3524beb97141cb8e4a35	Spectrum
Predicted GC-MS	Aspartyl-Methionine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-4193000000-0b7f2c20e67b526c4ab4	Spectrum
Predicted GC-MS	Aspartyl-Methionine, 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	splash10-00kb-3190000000-260ff0eb602b7b656292	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fki-9540000000-79bebdda6719f5173db2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-77beff60300ef75aab01	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-4190000000-4a489718b447cc2c082c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9330000000-1f2b0127f85cd55cba64	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-4e65c344736b0d06b4b0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0790000000-7bb28ef217abd780bda7	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3910000000-31496ecddc221ed8e17e	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-044i-9400000000-573d0be5b0b8156de81b	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-b58fca542a85571317d8	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9530000000-c319a890fe5a253eeae4	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-d51b298a6775faf6a5ee	2021-10-11	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 Aspartyl-Methionine (FDB111813)

Structure for FDB111813 (Aspartyl-Methionine)