Showing Compound Glycylserylprolylmethionylphenylalanylvalinamide (FDB011259)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:33 UTC

Update date

2019-11-26 03:04:44 UTC

Primary ID

FDB011259

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycylserylprolylmethionylphenylalanylvalinamide

Description

Glycylserylprolylmethionylphenylalanylvalinamide 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. Glycylserylprolylmethionylphenylalanylvalinamide has been detected, but not quantified in, mollusks. This could make glycylserylprolylmethionylphenylalanylvalinamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glycylserylprolylmethionylphenylalanylvalinamide.

CAS Number

115525-98-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	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
Glycylserylprolylmethionylphenylalanylvalinamide	db_source

Showing 1 to 4 of 4 entries

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C29H45N7O7S

IUPAC name

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

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

Isomeric 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

Average Molecular Weight

635.775

Monoisotopic Molecular Weight

635.310117519

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Animal

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 54.79%; H 7.13%; N 15.42%; O 17.62%; S 5.04%	DFC
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	Glycylserylprolylmethionylphenylalanylvalinamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-02t9-9781061000-f818c56b9a5fe4f40405	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, TBDMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycylserylprolylmethionylphenylalanylvalinamide, "Glycylserylprolylmethionylphenylalanylvalinamide,1TMS,#1" TMS, 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	splash10-02t9-4965228000-1730ac6b98bff97353f1	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-8953100000-ba4a6bc750835bd49aa6	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g4i-9653000000-fe052eb2b0fd6680e28e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7k-6001089000-b964957affd3b38b7318	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9110022000-90830da91cde0f3cec02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9310000000-83d919d761cfdae2129c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-1000398000-5acbf8ccd7abb96a49f3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-3100691000-c882727618b8843f8dfd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9221200000-f6ae2241bfcc0069884d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ti-0000096000-e6cc9f4273c2ccd3b7bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0200190000-653de7ea6ac1405f22ae	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c01-9300210000-38c613eb9a4d35f1f161	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28676439

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

71338674

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33242

CRC / DFC (Dictionary of Food Compounds) ID

GKO49-Q:GKY08-B

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

Not Available

Pathways

Not Available

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 Glycylserylprolylmethionylphenylalanylvalinamide (FDB011259)

Structure for FDB011259 (Glycylserylprolylmethionylphenylalanylvalinamide)