Showing Compound Methionyl-Histidine (FDB111996)

Record Information

Version

1.0

Creation date

2020-04-06 12:02:25 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB111996

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methionyl-Histidine

Description

Methionyl-Histidine, also known as m-H dipeptide or met-his, 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-Histidine 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-histidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methionyl-Histidine.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoate	HMDB
2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid	HMDB
L-Methionyl-L-histidine	HMDB
m-H Dipeptide	HMDB
Met-his	HMDB
Methionine histidine dipeptide	HMDB
Methionine-histidine dipeptide	HMDB
Methionylhistidine	HMDB
MH Dipeptide	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.45 m³·mol⁻¹	ChemAxon
Polarizability	29.49 Å³	ChemAxon
Number of Rings	1	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

C11H18N4O3S

IUPAC name

2-[2-amino-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanoic acid

InChI Identifier

InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)

InChI Key

MWAYJIAKVUBKKP-UHFFFAOYSA-N

Isomeric SMILES

CSCCC(N)C(=O)NC(CC1=CN=CN1)C(O)=O

Average Molecular Weight

286.351

Monoisotopic Molecular Weight

286.109961152

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
Histidine 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
Imidazolyl carboxylic acid derivative
Fatty amide
N-acyl-amine
Fatty acyl
Heteroaromatic compound
Azole
Imidazole
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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-Histidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uec-9620000000-a8dbfe4936b3c17b71f1	Spectrum
Predicted GC-MS	Methionyl-Histidine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0h9u-9412000000-03a7c9374a71d8b45cbd	Spectrum
Predicted GC-MS	Methionyl-Histidine, 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	splash10-0f79-0590000000-250773a0b88cbf6bc4da	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-5920000000-b051167737e88b5de711	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbl-9200000000-c041078fe4875cf468c3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-5190000000-b74a554dca708ee30656	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9220000000-4d1df50ae3ce169d1ad2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-255fa5aba54cd0130c7b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-6260ee24f6c007b8accd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-7960000000-6e022336805bfee2cb8c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btc-9100000000-01025f6ce6a4175b6eb2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-28a7f15222d73033a7db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r00-5900000000-47d32705f205b173e9e2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07vi-9600000000-c3eee207d136e2b8985b	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-Histidine (FDB111996)

Structure for FDB111996 (Methionyl-Histidine)