Showing Compound 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide (FDB019610)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:28 UTC

Update date

2019-11-26 03:17:42 UTC

Primary ID

FDB019610

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide

Description

3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide has been detected, but not quantified in, fruits. This could make 3,4-dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	271 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.51 m³·mol⁻¹	ChemAxon
Polarizability	20.41 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

C8H16N2O4

IUPAC name

3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

InChI Identifier

InChI=1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)

InChI Key

ARJIGPTXXUGWDZ-UHFFFAOYSA-N

Isomeric SMILES

NC(=O)CCN1CC(O)C(O)C1CO

Average Molecular Weight

204.2236

Monoisotopic Molecular Weight

204.11100701

Classification

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

N-alkylpyrrolidine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

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 47.05%; H 7.90%; N 13.72%; O 31.34%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -53.7 (c, 0.41 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-6900000000-174176d1b422ac2870da	Spectrum
Predicted GC-MS	3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-4149100000-1fe3d9b6d07fff1bd23e	Spectrum
Predicted GC-MS	3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide, 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	splash10-052r-0930000000-75e617af7f5912bc72df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-2900000000-17d1aae137479073ff93	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01b9-8900000000-981690fa15a183f3d848	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-1950000000-66f1699325dac28951cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0076-4900000000-1375760e264763e17568	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-d1f3c3a909ada5863a98	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0790000000-b874d2edffc673e1f9f4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar9-1910000000-d5589451a5c18cf4de1b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac3-9300000000-52763d92421a47fae72c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0920000000-663e80e126b30765deee	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w2c-7920000000-7cab85a374b39cf08dc8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-54fb86e1fa083f85feff	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

85303757

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39948

CRC / DFC (Dictionary of Food Compounds) ID

CFH38-C:MCL24-A

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 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide (FDB019610)

Structure for FDB019610 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)