ContaminantDB: Glycylalanylprolylmethionylphenylalanylvalinamide

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:45:52 UTC

Update Date

2016-11-09 01:18:28 UTC

Accession Number

CHEM027477

Identification

Common Name

Glycylalanylprolylmethionylphenylalanylvalinamide

Class

Small Molecule

Description

Glycylalanylprolylmethionylphenylalanylvalinamide is found in mollusks. Glycylalanylprolylmethionylphenylalanylvalinamide is isolated from the pedal ganglion of Mytilus edulis (blue mussel).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[(2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methylbutanimidate	HMDB
2-({2-[(2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methylbutanimidate	HMDB
2-({2-[(2-{[(1-{2-[(2-amino-1-hydroxyethylidene)amino]propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methylbutanimidic acid	HMDB

Chemical Formula

C₂₉H₄₅N₇O₆S

Average Molecular Mass

619.776 g/mol

Monoisotopic Mass

619.315 g/mol

CAS Registry Number

115525-99-0

IUPAC Name

2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide

Traditional Name

2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide

SMILES

CSCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O

InChI Identifier

InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40)

InChI Key

WSOXREPRCVQMSJ-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
Phenylalanine or derivatives
Methionine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Azacycle
Amine
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.024 g/L	ALOGPS
logP	0.67	ALOGPS
logP	-1.2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	205.82 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	162.7 m³·mol⁻¹	ChemAxon
Polarizability	64.32 Å³	ChemAxon
Number of Rings	2	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	splash10-0f6t-4900030000-38568e9098398ae56273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0i7l-3944125000-ee1833572520c163db48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gc0-6921100000-f85e31e7fa990d6f35b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g4j-9832000000-786b854dd4a01181a31f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-9112067000-2679c1aebce1db432318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9110011000-180e38b1a851950363e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-2a019a90ef8debb2fd1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0h90-0100089000-398ab28472926868c679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022d-3210391000-ac00b53be6683d99f42c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r7-9300410000-be7ad89b83a69d5fb470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2000389000-32994311c6da1c306c14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01vo-8400490000-8a0a07ca17aafb17f48c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9332100000-63933010c2062ac8fc77	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

HMDB0033241

FooDB ID

FDB011257

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056520

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013564

ChEBI ID

172775

PubChem Compound ID

44208910

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Glycylalanylprolylmethionylphenylalanylvalinamide (CHEM027477)

Structure for CHEM027477: Glycylalanylprolylmethionylphenylalanylvalinamide