Showing Compound gamma-Glutamyl-Se-methylselenocysteine (FDB027866)

Record Information

Version

1.0

Creation date

2011-09-21 01:31:09 UTC

Update date

2015-07-21 06:59:15 UTC

Primary ID

FDB027866

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

gamma-Glutamyl-Se-methylselenocysteine

Description

Gamma-Glutamyl-Se-methylselenocysteine, also known as gamma-glutamyl-semc or GGMSC CPD, 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. Gamma-Glutamyl-Se-methylselenocysteine is a very strong basic compound (based on its pKa). Gamma-Glutamyl-Se-methylselenocysteine exists in all living organisms, ranging from bacteria to humans.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-Glutamyl-se-methylselenocysteine	HMDB
g-Glutamyl-se-methylselenocysteine	Generator
g-Glutamyl-semc	HMDB
gamma-Glutamyl-semc	HMDB
GGMSC CPD	HMDB
Glutamyl-se-methylselenocysteine	HMDB
Γ-glutamyl-se-methylselenocysteine	Generator
Γ-glutamyl-semc	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	31.1 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.5	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.28	ChemAxon
pKa (Strongest Basic)	9.31	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	66.28 m³·mol⁻¹	ChemAxon
Polarizability	24.81 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

C9H16N2O5Se

IUPAC name

2-amino-4-{[1-carboxy-2-(methylselanyl)ethyl]carbamoyl}butanoic acid

InChI Identifier

InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)

InChI Key

IEFQLTYCECVOLL-UHFFFAOYSA-N

Isomeric SMILES

C[Se]CC(NC(=O)CCC(N)C(O)=O)C(O)=O

Average Molecular Weight

311.19

Monoisotopic Molecular Weight

312.02244346

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
Gamma-glutamyl alpha-amino acid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Selenoether
Organoselenium compound
Primary aliphatic amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

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	gamma-Glutamyl-Se-methylselenocysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-008c-9740000000-59b05b3c41baff554d50	Spectrum
Predicted GC-MS	gamma-Glutamyl-Se-methylselenocysteine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9130300000-6ae8a4d0acc8b62f29dc	Spectrum
Predicted GC-MS	gamma-Glutamyl-Se-methylselenocysteine, 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	splash10-03xr-1296000000-1d76833e7a815a1b8807	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u1-2982000000-41d26e3850f274bc393c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-aa045eef0147244c51e6	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-7497000000-03ab4fa2f97826043d01	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006y-4891000000-d87db74e9334bc8899f6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-d18080502bbbf808125a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0029000000-5ac8065da136bd2d4be5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9642000000-640c0404517d357aa62a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-c463593b6c4e06750fb1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0519000000-c64d1d10430502077b7f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5910000000-7c18554e94b7bb113d02	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9800000000-93fde66ebaf182a70008	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

389629

ChEMBL ID

Not Available

KEGG Compound ID

C05695

Pubchem Compound ID

440760

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB10716

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

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Showing 1 to 4 of 4 entries

Pathways

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 gamma-Glutamyl-Se-methylselenocysteine (FDB027866)

Structure for FDB027866 (gamma-Glutamyl-Se-methylselenocysteine)