ContaminantDB: Glycylserylprolylmethionylphenylalanylvalinamide

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:45:56 UTC

Update Date

2016-11-09 01:18:28 UTC

Accession Number

CHEM027478

Identification

Common Name

Glycylserylprolylmethionylphenylalanylvalinamide

Class

Small Molecule

Description

Glycylserylprolylmethionylphenylalanylvalinamide is found in mollusks. Glycylserylprolylmethionylphenylalanylvalinamide is isolated from 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]-3-hydroxypropanoyl}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]-3-hydroxypropanoyl}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]-3-hydroxypropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methylbutanimidic acid	HMDB

Chemical Formula

C₂₉H₄₅N₇O₇S

Average Molecular Mass

635.775 g/mol

Monoisotopic Mass

635.310 g/mol

CAS Registry Number

115525-98-9

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41)

InChI Key

CVXWKHQDFPDLTM-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
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Organosulfur compound
Primary alcohol
Primary amine
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	0.039 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-2.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	226.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	164.25 m³·mol⁻¹	ChemAxon
Polarizability	65.37 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	splash10-02t9-9781061000-f818c56b9a5fe4f40405	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Glycylserylprolylmethionylphenylalanylvalinamide,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-4965228000-1730ac6b98bff97353f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-8953100000-ba4a6bc750835bd49aa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g4i-9653000000-fe052eb2b0fd6680e28e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7k-6001089000-b964957affd3b38b7318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9110022000-90830da91cde0f3cec02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9310000000-83d919d761cfdae2129c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-1000398000-5acbf8ccd7abb96a49f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-3100691000-c882727618b8843f8dfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9221200000-f6ae2241bfcc0069884d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ti-0000096000-e6cc9f4273c2ccd3b7bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0200190000-653de7ea6ac1405f22ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c01-9300210000-38c613eb9a4d35f1f161	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

HMDB0033242

FooDB ID

FDB011259

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056519

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

28676439

ChEBI ID

Not Available

PubChem Compound ID

71338674

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.

Glycylserylprolylmethionylphenylalanylvalinamide (CHEM027478)

Structure for CHEM027478: Glycylserylprolylmethionylphenylalanylvalinamide