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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:31:44 UTC

Update Date

2016-11-09 01:19:14 UTC

Accession Number

CHEM031269

Identification

Common Name

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

Class

Small Molecule

Description

N-(1-Deoxy-1-fructosyl)threonine is classified as a Natural Food Constituent (code WA) in the DFC.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₀H₁₉NO₈

Average Molecular Mass

281.260 g/mol

Monoisotopic Mass

281.111 g/mol

CAS Registry Number

70954-04-0

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-9340000000-46732d7a87fc5670181e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-004i-6321069000-43cb4b0e5753328a69a7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1590000000-4ca40e28956adb8db654	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xs-2490000000-f961ea5c48c5a9a0ab60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6900000000-7a55494904f64fea6f05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001u-1690000000-04159995db1ea2e73d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2390000000-66ca6a0f00169e4db9da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-0547dc5da13225cef8c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0090000000-60bad6f4d59ef7f4db68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ei-3950000000-18dd11c324158a94dde9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-9400000000-61c255f357d49efedbfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0290000000-7ef07c7e252275f6c729	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06si-5940000000-994e535ba466cd52d6f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9300000000-1a5a0f98b230c5ef419f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037843

FooDB ID

FDB016994

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35014480

ChEBI ID

168466

PubChem Compound ID

131752246

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

N-(1-Deoxy-1-fructosyl)threonine (CHEM031269)

Structure for CHEM031269: N-(1-Deoxy-1-fructosyl)threonine