Showing Compound Morphiceptin (FDB023767)

Record Information

Version

1.0

Creation date

2011-09-21 00:34:26 UTC

Update date

2015-07-21 06:57:51 UTC

Primary ID

FDB023767

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Morphiceptin

Description

Morphiceptin 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. Morphiceptin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make morphiceptin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Morphiceptin.

CAS Number

74135-04-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-1-[(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoyl]pyrrolidine-2-carboximidate	Generator, HMDB
b-Casomorphin-4-amide	HMDB
beta-Casomorphin-4-amide	HMDB
beta-Casomorphin-4-NH2	HMDB
beta-Casomorphine(1-4) amide	HMDB
Deproceptin	HMDB
H-Tyr-pro-phe-pro-NH2	HMDB
H-Tyr-Pro-Phe-Pro-NH2	hmdb
L-Tyrosyl-L-prolyl-L-phenylalanyl-L-prolinamide	HMDB
L-tyrosyl-l-prolyl-l-phenylalanyl-l-prolinamide	hmdb

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.071 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.81 m³·mol⁻¹	ChemAxon
Polarizability	54.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C28H35N5O5

IUPAC name

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

InChI Identifier

InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1

InChI Key

LSQXZIUREIDSHZ-ZJZGAYNASA-N

Isomeric SMILES

N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(N)=O

Average Molecular Weight

521.608

Monoisotopic Molecular Weight

521.263819255

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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Primary amine
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

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	Not Available
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	Morphiceptin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01s6-9753600000-ab9b4156f82cf11db2dd	Spectrum
Predicted GC-MS	Morphiceptin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-3900100000-0d5e37df3d97c6f3acb8	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-074i-0542190000-8e827c92801129311907	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ys-4963010000-52018b30ff885e99fb6c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-8920000000-0b73fbb79f593bffe885	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0010290000-4ddbdfd9117cebc850a2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3694440000-48287336031c42fb93e3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-7971010000-f46ffb60979f07ab72db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0101090000-8f7f16c26f65894d4dc8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-022c-6455290000-f19ff897b966bf1633c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9311000000-e9517c0cf22b4b3feccb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0100090000-1763c7db2e4921a26923	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-060a-3901120000-d82a438c5589dd9e1e5c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9800100000-a1992172d6fb894e9373	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

106565

ChEMBL ID

CHEMBL362991

KEGG Compound ID

Not Available

Pubchem Compound ID

119303

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB05777

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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 Morphiceptin (FDB023767)

Structure for FDB023767 (Morphiceptin)