ContaminantDB: Serylvalylglycylglutamic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:12:15 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025186

Identification

Common Name

Serylvalylglycylglutamic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioate	Generator
Serylvalylglycylglutamate	Generator

Chemical Formula

C₁₅H₂₆N₄O₈

Average Molecular Mass

390.393 g/mol

Monoisotopic Mass

390.175 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

Traditional Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

SMILES

CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)

InChI Key

BUADZOJMDKUNMV-UHFFFAOYSA-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
Glutamic acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	0.22 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	218.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	38.59 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 (TMS_2_16) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ir0-4459000000-b05cfe903908597cffce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-114i-6941000000-997908357eb4c41f2d15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nta-8910000000-8e058cf8bf8175810679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0219000000-08351bb747262042d32f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01xw-3539000000-4859a5cc9fd083fa30eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9500000000-a25695a46ec7a241ad6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0019000000-5ec773560b6187e75c39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0910000000-5dd303ddb7d68d16e229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-4900000000-e5a4d21be86ee7d40831	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0339000000-3d015ec4c744299c85ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052p-3915000000-88df27f34e5ebbd6b986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054y-9500000000-afdca52c9d7eb00619f7	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
1D NMR	1H 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

HMDB0302163

FooDB ID

FDB003260

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

16703451

ChEBI ID

Not Available

PubChem Compound ID

18744842

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Serylvalylglycylglutamic acid (CHEM025186)

Structure for CHEM025186: Serylvalylglycylglutamic acid