Showing Compound Hydroxyprolyl-Threonine (FDB111902)

Record Information

Version

1.0

Creation date

2020-04-06 11:46:06 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB111902

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxyprolyl-Threonine

Description

Hydroxyprolyl-Threonine, also known as HP-T dipeptide or hpro-THR, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Hydroxyprolyl-Threonine 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 hydroxyprolyl-threonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyprolyl-Threonine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Hydroxy-2-{[hydroxy(4-hydroxypyrrolidin-2-yl)methylidene]amino}butanoate	HMDB
HP-T Dipeptide	HMDB
Hpro-THR	HMDB
HPT Dipeptide	HMDB
Hydroxyproline threonine dipeptide	HMDB
Hydroxyproline-threonine dipeptide	HMDB
Hydroxyprolylthreonine	HMDB
L-Hydroxyprolyl-L-threonine	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	53.5 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.9	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.64 m³·mol⁻¹	ChemAxon
Polarizability	22.34 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

C9H16N2O5

IUPAC name

3-hydroxy-2-[(4-hydroxypyrrolidin-2-yl)formamido]butanoic acid

InChI Identifier

InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-8(14)6-2-5(13)3-10-6/h4-7,10,12-13H,2-3H2,1H3,(H,11,14)(H,15,16)

InChI Key

HBWOJLKKRRLNRN-UHFFFAOYSA-N

Isomeric SMILES

CC(O)C(NC(=O)C1CC(O)CN1)C(O)=O

Average Molecular Weight

232.2337

Monoisotopic Molecular Weight

232.105921632

Classification

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Hydroxy acid
Fatty acyl
Fatty acid
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
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	Hydroxyprolyl-Threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p9-9610000000-80843f53c3bddb868ce2	Spectrum
Predicted GC-MS	Hydroxyprolyl-Threonine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5911400000-8641865545919b024cc0	Spectrum
Predicted GC-MS	Hydroxyprolyl-Threonine, 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	splash10-014j-1790000000-5878e774911c7564680f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-8920000000-0528dd92d866a5b76a79	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-a719060dd18b0325b45b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ar-0980000000-6c9c0b793dad489ad047	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0920000000-3ac8c3f02376be82958c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0g4l-9500000000-9f7ee57840f91e8b9d66	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0490000000-403fd050315b6d059089	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-5920000000-507758f2804435d6966b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-e1969cc323958ccf6222	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-9400000000-ce1cc8e25dc2db23954a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9200000000-eb5f1d38dc6054118556	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-044i-9400000000-41c744ee17e2f251748b	2021-09-25	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

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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 Hydroxyprolyl-Threonine (FDB111902)

Structure for FDB111902 (Hydroxyprolyl-Threonine)