Showing Compound O-Phosphotyrosine (FDB023821)

Record Information

Version

1.0

Creation date

2011-09-21 00:35:19 UTC

Update date

2015-07-21 06:57:53 UTC

Primary ID

FDB023821

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

O-Phosphotyrosine

Description

O-Phosphotyrosine is a phosphorylated amino acid that occurs in a number of proteins. Tyrosine phosphorylation and dephosphorylation plays a role in cellular signal transduction and possibly in cell growth control and carcinogenesis. Small amounts of free phosphotyrosine can be found in urine (PMID: 7693088). Levels of this amino acid appear to be elevated in mammalian urine during liver regeneration (PMID: 7516161). Phosphotyrosine is also able to induce platelet aggregation in vitro and it has been suggested that free phosphotyrosine in blood could be meaningful for in vivo platelet activation (PMID: 1282059). [HMDB]

CAS Number

21820-51-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
L-3-(4-Hydroxyphenyl)alanine 4'-ate	HMDB
L-3-(4-Hydroxyphenyl)alanine 4'-phosphate	HMDB
L-Otyrosine	HMDB
L-Phosphotyrosine	HMDB
L-Tyrosine-O-ate	HMDB
L-Tyrosine-O-phosphate	HMDB
O-L-Tyrosine	HMDB
O-O-L-Tyrosine	ChEBI
O-ONO-L-Tyrosine	ChEBI
O-Otyrosine	ChEBI

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.93 g/L	ALOGPS
logP	-0.76	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.97 m³·mol⁻¹	ChemAxon
Polarizability	22.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H12NO6P

IUPAC name

(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

InChI Identifier

InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

InChI Key

DCWXELXMIBXGTH-QMMMGPOBSA-N

Isomeric SMILES

N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O

Average Molecular Weight

261.1684

Monoisotopic Molecular Weight

261.040223633

Classification

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Phenyl phosphate
Alpha-amino acid
L-alpha-amino acid
Amphetamine or derivatives
Aryl phosphomonoester
Aryl phosphate
Phenoxy compound
Aralkylamine
Phosphoric acid ester
Monocyclic benzene moiety
Organic phosphoric acid derivative
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:37788 )
L-tyrosine derivative (CHEBI:37788 )
O(4)-phosphotyrosine (CHEBI:37788 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Source:

Endogenous

Process

Naturally occurring process:

Biological process:

Cellular process:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

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	Not Available
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	O-Phosphotyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kv-9760000000-fac0ad90cc9632ea6e27	Spectrum
Predicted GC-MS	O-Phosphotyrosine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-7490000000-942403f966393fcd98df	Spectrum
Predicted GC-MS	O-Phosphotyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	O-Phosphotyrosine, 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	splash10-02td-1190000000-c4bdb7da24563b4177c3	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1790000000-55cef97dac3a8d00ae8e	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-1f6422b48ae626b43485	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9030000000-8821df5eb9bab97574d6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9110000000-52223829a773b1820856	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0e7b4ff762027c709269	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9060000000-ccb200a7330d4d29af62	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02t9-0090000000-813cf20537b120ee03f1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1190000000-30d2bc5ccbdd91a0b720	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3910000000-6669265710f2d4346cd6	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB01962

HMDB ID

HMDB06049

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

PTR

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 O-Phosphotyrosine (FDB023821)

Structure for FDB023821 (O-Phosphotyrosine)