Showing Compound Prolyl-Serine (FDB112034)

Record Information

Version

1.0

Creation date

2020-04-06 12:09:00 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB112034

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Prolyl-Serine

Description

Prolyl-Serine, also known as p-S dipeptide or L-prolyl-L-serine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Prolyl-Serine 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 prolyl-serine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Prolyl-Serine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
L-Prolyl-L-serine	HMDB
p-S Dipeptide	HMDB
Pro-ser	HMDB
Proline serine dipeptide	HMDB
Proline-serine dipeptide	HMDB
Prolylserine	HMDB
PS Dipeptide	HMDB
3-Hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}propanoate	HMDB
Prolyl-serine	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	14.6 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.91 m³·mol⁻¹	ChemAxon
Polarizability	19.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H14N2O4

IUPAC name

3-hydroxy-2-[(pyrrolidin-2-yl)formamido]propanoic acid

InChI Identifier

InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)

InChI Key

AFWBWPCXSWUCLB-UHFFFAOYSA-N

Isomeric SMILES

OCC(NC(=O)C1CCCN1)C(O)=O

Average Molecular Weight

202.2078

Monoisotopic Molecular Weight

202.095356946

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Prolyl-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9200000000-a2e1c43a60d998ade870	Spectrum
Predicted GC-MS	Prolyl-Serine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-4911000000-62f941df9c46d42b32a6	Spectrum
Predicted GC-MS	Prolyl-Serine, non-derivatized, 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	splash10-0f79-8960000000-00d20447c8194c18c59e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-c4faed593d29fa3f88db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-6c9be2c12ee63027f241	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0970000000-2a87d4ea4e3edd70878c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kh0-2910000000-f01c94896906425edddc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0m4x-9100000000-b0551484143a8f22961f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-78859c2e610cdd14b9a3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-7a5c6955a88a797e0cd7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-d45e95ab488065eef638	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3970000000-eec432cf112f7acdcd45	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-a033727829f70a61d04a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-9000000000-806ab4917bf004779efc	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

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 Prolyl-Serine (FDB112034)

Structure for FDB112034 (Prolyl-Serine)