Showing Compound L-Prolyl-L-proline (FDB027952)

Record Information

Version

1.0

Creation date

2011-09-21 01:32:29 UTC

Update date

2019-11-26 03:21:26 UTC

Primary ID

FDB027952

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-Prolyl-L-proline

Description

L-prolyl-L-proline 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. L-prolyl-L-proline is a very strong basic compound (based on its pKa). L-prolyl-L-proline has been detected, but not quantified in, milk (cow). This could make L-prolyl-L-proline a potential biomarker for the consumption of these foods.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	31.6 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.8	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	53.05 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	2	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

C10H16N2O3

IUPAC name

1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

InChI Identifier

InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)

InChI Key

RWCOTTLHDJWHRS-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1CCCN1C(=O)C1CCCN1

Average Molecular Weight

212.2456

Monoisotopic Molecular Weight

212.116092388

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
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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	L-Prolyl-L-proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9200000000-45477fcaee8140a21149	Spectrum
Predicted GC-MS	L-Prolyl-L-proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-9610000000-4aab429fead9ae6d1c64	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-4980000000-e8d5c1618b56c871969d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-d8378dae97558beccb90	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-9944e19e0bb7ae61e1b9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0980000000-4faca44abdad94b523ae	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-4920000000-7c6ac1de440883b8596a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02fy-9300000000-a69b06ea9a41728d8b8f	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

231451

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

263469

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11180

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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Search:

Food	Content Range	Average	Reference

Milk (Cow)	Expected but not quantified	Not Available	26686724

Showing 1 to 1 of 1 entries

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 L-Prolyl-L-proline (FDB027952)

Structure for FDB027952 (L-Prolyl-L-proline)