Showing Compound N-(1-Deoxy-1-fructosyl)alanine (FDB018061)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:29 UTC

Update date

2019-11-26 03:15:38 UTC

Primary ID

FDB018061

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-(1-Deoxy-1-fructosyl)alanine

Description

N-(1-Deoxy-1-fructosyl)alanine belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. N-(1-Deoxy-1-fructosyl)alanine has been detected, but not quantified in, green vegetables and root vegetables. This could make N-(1-deoxy-1-fructosyl)alanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)alanine.

CAS Number

16124-24-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoate	Generator
1-[(1-Carboxyethyl)amino]-1-deoxyfructose, 9ci	HMDB
1-[(1-Carboxyethyl)amino]-1-deoxyfructose, 9CI	db_source
1-Deoxyalaninofructose	HMDB
Fructose-alanine	db_source
N-(1-Deoxy-1-fructosyl)alanine	db_source

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	224 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.9	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.37 m³·mol⁻¹	ChemAxon
Polarizability	23.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H17NO7

IUPAC name

(2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid

InChI Identifier

InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1

InChI Key

BDMCSTCUMFCYDF-MBGOVIFWSA-N

Isomeric SMILES

C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O

Average Molecular Weight

251.2338

Monoisotopic Molecular Weight

251.100501903

Classification

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

Alanine or derivatives
C-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Amino acid or derivatives
Amino acid
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Polyol
Alcohol
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

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 43.03%; H 6.82%; N 5.58%; O 44.58%	DFC
Melting Point	Mp 184° dec.	DFC
Optical Rotation	[a]20D -61.2 (c, 2 in H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pi0-9510000000-bc7870552c8e7c406af4	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)alanine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006t-8210190000-e6637d02349c75e43458	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)alanine, 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	splash10-0zfr-4590000000-6557f3f0431e297a8b15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-7960000000-447d944c19edf5b6c828	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-09e166c242dae35e9616	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-5490000000-a9cc1bfbb7bf9accc0e8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f80-8490000000-164a56de001801a460fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c7627cf4b4bb5024a3a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1590000000-91b5477be7daf593a31a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9400000000-9ae29f8f34432265aea6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059l-9100000000-a6f0ea4f6940466fa997	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0190000000-7bb4bc85089aecd4e01a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-9720000000-19c009e4a08209ac1e8f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9200000000-538900012405e2805f28	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

HMDB38662

CRC / DFC (Dictionary of Food Compounds) ID

KDR03-I:LFG06-H

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

No data available in table

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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 N-(1-Deoxy-1-fructosyl)alanine (FDB018061)

Structure for FDB018061 (N-(1-Deoxy-1-fructosyl)alanine)