Showing Compound N-(1-Deoxy-1-fructosyl)tyrosine (FDB016996)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:46 UTC

Update date

2015-07-20 23:34:39 UTC

Primary ID

FDB016996

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-(1-Deoxy-1-fructosyl)tyrosine

Description

N-(1-Deoxy-1-fructosyl)tyrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(1-Deoxy-1-fructosyl)tyrosine.

CAS Number

34393-22-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	26.6 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	159.71 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.97 m³·mol⁻¹	ChemAxon
Polarizability	33.3 Å³	ChemAxon
Number of Rings	2	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

C15H21NO8

IUPAC name

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

InChI Identifier

InChI=1S/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/t10-,11+,12+,13-,15?/m0/s1

InChI Key

QLJKHQIODQKMNW-VJDSNFAGSA-N

Isomeric SMILES

OC[C@H]1OC(O)(CN[C@@H](CC2=CC=C(O)C=C2)C(O)=O)[C@@H](O)[C@@H]1O

Average Molecular Weight

343.3291

Monoisotopic Molecular Weight

343.126716653

Classification

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Glycosyl compound
C-glycosyl compound
Alpha-amino acid
Pentose monosaccharide
L-alpha-amino acid
Amphetamine or derivatives
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Amino acid
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Secondary amine
Polyol
Amine
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

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 52.48%; H 6.16%; N 4.08%; O 37.28%	DFC
Melting Point	Mp 115° dec.	DFC
Optical Rotation	[a]20D -16 (c, 0.5 in DMSO)	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)tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kmj-9532000000-aff5e8fcdab6d45d0408	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)tyrosine, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-3942114000-e672f34825ea5fe24661	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-(1-Deoxy-1-fructosyl)tyrosine, 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	splash10-0006-2928000000-2af5201044a3fd64702b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000y-2943000000-f5a2aae81fa44b12c747	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-4900000000-035b416ac2b7f888ac29	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4249000000-becf72046476e36aa18a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007p-3987000000-01e07b81b1f8ceaa0a2b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-2737f61bcf8730c6169f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0149000000-78f5b96d9ebe2a389cac	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2932000000-98606d1601dbaf8aa373	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-060r-8971000000-49b85ae0ce40edaf776a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0219000000-3837073484e16a1d4a26	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003v-0895000000-09109d8fb73e06edbac4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k95-3910000000-232e5a5c6d8f2933e7c1	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

HMDB37845

CRC / DFC (Dictionary of Food Compounds) ID

KDR03-I:KVV12-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 N-(1-Deoxy-1-fructosyl)tyrosine (FDB016996)

Structure for FDB016996 (N-(1-Deoxy-1-fructosyl)tyrosine)