Showing Compound N-(1-Deoxy-1-fructosyl)threonine (FDB016994)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:46 UTC

Update date

2015-07-20 23:34:38 UTC

Primary ID

FDB016994

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-(1-Deoxy-1-fructosyl)threonine

Description

N-(1-Deoxy-1-fructosyl)threonine 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. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)threonine.

CAS Number

70954-04-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoate	Generator
(R)-(+)-4-Isopropyl-1-methylcyclohexene	HMDB
(R)-4-(Isopropyl)-1-methylcyclohexene	HMDB
1-[(1-Carboxy-2-hydroxypropyl)amino]-1-deoxyfructose, 9ci	HMDB
1-[(1-Carboxy-2-hydroxypropyl)amino]-1-deoxyfructose, 9CI	db_source
1-Methyl-4-(1-methylethyl)-(R)-cyclohexene	HMDB
Carvomenthene	HMDB
Fructose-threonine	db_source
N-(1-Deoxy-1-fructosyl)threonine	db_source

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	252 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-5.4	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	6.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	159.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.33 m³·mol⁻¹	ChemAxon
Polarizability	25.75 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

C10H19NO8

IUPAC name

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

InChI Identifier

InChI=1S/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/m1/s1

InChI Key

JUBGLICOZRKBCO-KNWYLTHMSA-N

Isomeric SMILES

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

Average Molecular Weight

281.2598

Monoisotopic Molecular Weight

281.111066589

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

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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 42.70%; H 6.81%; N 4.98%; O 45.51%	DFC
Melting Point	Mp 108° dec.	DFC
Optical Rotation	[a]20D -47 (c, 0.4 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)threonine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p9-9340000000-46732d7a87fc5670181e	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)threonine, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-6321069000-43cb4b0e5753328a69a7	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)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	splash10-03di-1590000000-4ca40e28956adb8db654	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xs-2490000000-f961ea5c48c5a9a0ab60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6900000000-7a55494904f64fea6f05	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001u-1690000000-04159995db1ea2e73d19	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2390000000-66ca6a0f00169e4db9da	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-0547dc5da13225cef8c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0090000000-60bad6f4d59ef7f4db68	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ei-3950000000-18dd11c324158a94dde9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-9400000000-61c255f357d49efedbfe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0290000000-7ef07c7e252275f6c729	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06si-5940000000-994e535ba466cd52d6f0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9300000000-1a5a0f98b230c5ef419f	2021-09-22	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

HMDB37843

CRC / DFC (Dictionary of Food Compounds) ID

KDR03-I:KVV05-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

Show entries

Search:

Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 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 N-(1-Deoxy-1-fructosyl)threonine (FDB016994)

Structure for FDB016994 (N-(1-Deoxy-1-fructosyl)threonine)