Showing Compound N-Jasmonoyltyrosine (FDB019110)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:08 UTC

Update date

2019-11-26 03:17:07 UTC

Primary ID

FDB019110

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Jasmonoyltyrosine

Description

N-Jasmonoyltyrosine 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. N-Jasmonoyltyrosine has been detected, but not quantified in, pulses. This could make N-jasmonoyltyrosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Jasmonoyltyrosine.

CAS Number

105801-18-1

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	0.024 g/L	ALOGPS
logP	2.8	ALOGPS
logP	3.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.45 m³·mol⁻¹	ChemAxon
Polarizability	39.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C21H27NO5

IUPAC name

3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

InChI Identifier

InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+

InChI Key

SLWSWKGGZQCLDU-ONEGZZNKSA-N

Isomeric SMILES

CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O

Average Molecular Weight

373.4428

Monoisotopic Molecular Weight

373.188922979

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Fabaceae

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 67.54%; H 7.29%; N 3.75%; O 21.42%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N-Jasmonoyltyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-016u-3916000000-5e588f2c4e61ddf6eea8	Spectrum
Predicted GC-MS	N-Jasmonoyltyrosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-6915580000-5396e131fc63bee2771d	Spectrum
Predicted GC-MS	N-Jasmonoyltyrosine, 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	splash10-05ai-0907000000-fe3ae5fe7678d59ced9b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2901000000-666ed618db986eaac457	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-7900000000-ce6c5fba9ec39bd0c77f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0219000000-2b80013a2f00686df293	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01dl-1956000000-96b8a810daa32ccc9446	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l6-7900000000-fce1855e0baf9b2ba6fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05i0-0609000000-8683dbdada051d3edaa6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053i-1904000000-52cb7ad2569a90fb25c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bu3-4900000000-9b7d36affd735f1169d5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-ed57cc1e7ab15499ce0a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1419000000-10483bf85055a66eac2c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9822000000-821df1d3159d5f452af9	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

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39503

CRC / DFC (Dictionary of Food Compounds) ID

BCN92-M:LPD45-V

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-Jasmonoyltyrosine (FDB019110)

Structure for FDB019110 (N-Jasmonoyltyrosine)