ContaminantDB: Poly-gamma-D-glutamate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:56:57 UTC

Update Date

2016-11-09 01:21:21 UTC

Accession Number

CHEM035641

Identification

Common Name

Poly-gamma-D-glutamate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Poly-g-D-glutamic acid	Generator
PGA	HMDB
Poly-gamma-D-glutamate	HMDB
Poly-gamma-D-glutamic acid	HMDB, Generator
Poly-gamma-delta-glutamate	HMDB
Poly-gamma-delta-glutamic acid	HMDB
Poly-gamma-glutamate	HMDB
Poly-gamma-glutamic acid	HMDB
(2R)-2-{[(4R)-4-{[(4R)-4-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-5-oxopentanoate	Generator, HMDB
Poly-g-D-glutamate	Generator
Poly-γ-D-glutamate	Generator
Poly-γ-D-glutamic acid	Generator

Chemical Formula

C₂₀H₃₀N₄O₁₂

Average Molecular Mass

518.472 g/mol

Monoisotopic Mass

518.186 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2R)-2-[(4R)-4-[(4R)-4-[(4R)-4-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-oxopentanoic acid

Traditional Name

(2R)-2-[(4R)-4-[(4R)-4-[(4R)-4-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-oxopentanoic acid

SMILES

N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H30N4O12/c21-10(17(29)30)3-6-14(26)23-12(19(33)34)5-8-16(28)24-13(20(35)36)4-7-15(27)22-11(18(31)32)2-1-9-25/h9-13H,1-8,21H2,(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t10-,11-,12-,13-/m1/s1

InChI Key

LJVWRHJDEMCHNS-FDYHWXHSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.01 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-6.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	279.59 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	114.63 m³·mol⁻¹	ChemAxon
Polarizability	48.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2111900000-61084870cb6486ca2ef9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-5324369000-872c48b93f0eb5cee177	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kn9-0211940000-70b122b16b5aa888ea24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ec-2334900000-fde547cc72b4448e5619	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lzi-8935500000-35f00e8edfd6b72c342a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05tb-0000930000-06527d7c87c53b10981f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aba-0122900000-6a79bfc855375482262d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-5943300000-9e92de86920f38eca94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06ds-0116950000-46025b5dd78e7627b4c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05a2-1648910000-f62c67f5fda266fd2c50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-2970000000-590b9f847ab5ee569ed6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0hgo-1247190000-c6e66198512401d2ebed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qc-4459720000-0c71b60679da9b1b674d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-6963100000-9df38f9830b635f680e2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0004135

FooDB ID

FDB023317

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Poly-gamma-D-glutamate (CHEM035641)

Structure for CHEM035641: Poly-gamma-D-glutamate