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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 05:33:39 UTC

Update Date

2023-02-21 17:16:49 UTC

HMDB ID

HMDB0003831

Secondary Accession Numbers

HMDB03831

Metabolite Identification

Common Name

Beta-Tyrosine

Description

The use of tyrosine kinase receptor inhibitors is increasingly becoming a valuable therapeutic alternative in tumors carrying activated tyrosine kinase receptors. GMR beta tyrosine residues are not necessary for activation of the JAK/STAT pathway, or for proliferation, viability, or adhesion signaling in Ba/F3 cells, although tyrosine residues significantly affect the magnitude of the response. (PMID:10372132 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      50.576 -21.329   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.909 -30.569   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      47.909 -21.329   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      46.575 -23.639   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      47.909 -24.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.242 -23.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      49.242 -22.099   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.909 -29.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      47.909 -25.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.575 -28.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.242 -28.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.242 -26.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.575 -26.719   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    7                                                            
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    1    3    6                                                  
CONECT    8    2   10   11                                                  
CONECT    9    5   12   13                                                  
CONECT   10    8   13                                                       
CONECT   11    8   12                                                       
CONECT   12    9   11                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Amino-3-(4-hydroxyphenyl)propanoate	ChEBI
3-Amino-3-(4-hydroxyphenyl)propionic acid	ChEBI
3-Amino-3-(4-hydroxyphenyl)propanoic acid	Generator
3-Amino-3-(4-hydroxyphenyl)propionate	Generator
b-Tyrosine	Generator
Β-tyrosine	Generator
beta-Tyrosine	ChEBI

Chemical Formula

C₉H₁₁NO₃

Average Molecular Weight

181.1885

Monoisotopic Molecular Weight

181.073893223

IUPAC Name

3-amino-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

β-tyrosine

CAS Registry Number

Not Available

SMILES

NC(CC(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)

InChI Key

JYPHNHPXFNEZBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
3-phenylpropanoic-acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Amine
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

beta-amino acid (CHEBI:16939 )

Ontology

Not Available

Skeletal muscle (HMDB: HMDB0003831)
Skeletal muscle (HMDB: HMDB0003831)

Source

Endogenous

Endogenous (HMDB: HMDB0003831)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.18 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.97 m³·mol⁻¹	ChemAxon
Polarizability	17.93 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.763	31661259
DarkChem	[M-H]-	135.764	31661259
DeepCCS	[M+H]+	136.952	30932474
DeepCCS	[M-H]-	134.077	30932474
DeepCCS	[M-2H]-	170.413	30932474
DeepCCS	[M+Na]+	145.951	30932474
AllCCS	[M+H]+	140.5	32859911
AllCCS	[M+H-H2O]+	136.3	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.5	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	140.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	8.8883 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.95 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	274.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	494.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	252.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	240.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	774.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	578.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	56.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	660.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	654.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	474.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	349.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beta-Tyrosine	NC(CC(O)=O)C1=CC=C(O)C=C1	3175.3	Standard polar	33892256
Beta-Tyrosine	NC(CC(O)=O)C1=CC=C(O)C=C1	1933.0	Standard non polar	33892256
Beta-Tyrosine	NC(CC(O)=O)C1=CC=C(O)C=C1	1941.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Beta-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C1=CC=C(O)C=C1	1939.7	Semi standard non polar	33892256
Beta-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(N)CC(=O)O)C=C1	1922.8	Semi standard non polar	33892256
Beta-Tyrosine,1TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C1=CC=C(O)C=C1	2030.2	Semi standard non polar	33892256
Beta-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C1=CC=C(O[Si](C)(C)C)C=C1	1921.1	Semi standard non polar	33892256
Beta-Tyrosine,2TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1	2095.6	Semi standard non polar	33892256
Beta-Tyrosine,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1	2032.6	Semi standard non polar	33892256
Beta-Tyrosine,2TMS,isomer #4	C[Si](C)(C)N(C(CC(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C	2176.8	Semi standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2020.0	Semi standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	1917.5	Standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2145.9	Standard polar	33892256
Beta-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2154.1	Semi standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2112.5	Standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2261.2	Standard polar	33892256
Beta-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2142.8	Semi standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	1993.4	Standard non polar	33892256
Beta-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2264.6	Standard polar	33892256
Beta-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2164.9	Semi standard non polar	33892256
Beta-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2054.3	Standard non polar	33892256
Beta-Tyrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2098.0	Standard polar	33892256
Beta-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C1=CC=C(O)C=C1	2190.5	Semi standard non polar	33892256
Beta-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(N)CC(=O)O)C=C1	2189.8	Semi standard non polar	33892256
Beta-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C1=CC=C(O)C=C1	2271.3	Semi standard non polar	33892256
Beta-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2425.3	Semi standard non polar	33892256
Beta-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	2533.1	Semi standard non polar	33892256
Beta-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2569.6	Semi standard non polar	33892256
Beta-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2632.2	Semi standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2715.6	Semi standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2549.4	Standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2515.6	Standard polar	33892256
Beta-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.6	Semi standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.0	Standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2538.5	Standard polar	33892256
Beta-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2859.0	Semi standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2603.2	Standard non polar	33892256
Beta-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2552.6	Standard polar	33892256
Beta-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3056.2	Semi standard non polar	33892256
Beta-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.0	Standard non polar	33892256
Beta-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2517.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Beta-Tyrosine GC-MS (2 TMS)	splash10-0006-1900000000-e6cd76a288eacae5023e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Beta-Tyrosine GC-MS (3 TMS)	splash10-014i-2891000000-281d75968af9edfb2910	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Beta-Tyrosine GC-MS (Non-derivatized)	splash10-0006-1900000000-e6cd76a288eacae5023e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Beta-Tyrosine GC-MS (Non-derivatized)	splash10-014i-2891000000-281d75968af9edfb2910	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7900000000-beb881840da9d5bcd2b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Tyrosine GC-MS (2 TMS) - 70eV, Positive	splash10-02mu-6391000000-eda331bb1d786412f613	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine LC-ESI-QQ , negative-QTOF	splash10-001i-0900000000-2be9f40006dda890b6ef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine LC-ESI-QQ , negative-QTOF	splash10-0002-0900000000-fc168e43eaa23c2aa333	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine LC-ESI-QQ , negative-QTOF	splash10-00ke-3900000000-3e0b15824a78ee98e01a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine LC-ESI-QQ , negative-QTOF	splash10-014i-6900000000-2b3346eb9919dd180b33	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine LC-ESI-QQ , negative-QTOF	splash10-014l-9600000000-b6414e38795b20978740	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine 35V, Negative-QTOF	splash10-014i-0900000000-e177e39dd6515ac74788	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Beta-Tyrosine 35V, Positive-QTOF	splash10-001r-1900000000-b4c0df33e740f5185c17	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 10V, Positive-QTOF	splash10-03dj-0900000000-81b89aafb7cd7e5d10c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 20V, Positive-QTOF	splash10-0cka-0900000000-0155318fe8a84d505896	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 40V, Positive-QTOF	splash10-0aor-5900000000-bd1563f94e9fbcd98b17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 10V, Negative-QTOF	splash10-001i-0900000000-1b1ae165dcc788d3fc60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 20V, Negative-QTOF	splash10-01qi-0900000000-8197e48ea5d9dcc1453e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 40V, Negative-QTOF	splash10-0006-6900000000-9af9dd8af20bdd27be83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 10V, Negative-QTOF	splash10-014i-0900000000-d8978f44fabc525013d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 20V, Negative-QTOF	splash10-014i-0900000000-5c52d62604b9f03f2034	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 40V, Negative-QTOF	splash10-014l-7900000000-c8b86b2eba0430f90c2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 10V, Positive-QTOF	splash10-02t9-0900000000-54bcb474966bbbcdd594	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 20V, Positive-QTOF	splash10-0002-0900000000-469a1481adcd9f8fa1ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Tyrosine 40V, Positive-QTOF	splash10-00kb-9200000000-4af574939a4fc140c616	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Skeletal Muscle

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023232

KNApSAcK ID

Not Available

Chemspider ID

389285

KEGG Compound ID

C04368

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6984

PubChem Compound

440311

PDB ID

Not Available

ChEBI ID

16939

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bernard JR, Reeder DW, Herr HJ, Rivas DA, Yaspelkis BB 3rd: High-fat feeding effects on components of the CAP/Cbl signaling cascade in Sprague-Dawley rat skeletal muscle. Metabolism. 2006 Feb;55(2):203-12. [PubMed:16423627 ]
Okuda K, Foster R, Griffin JD: Signaling domains of the beta c chain of the GM-CSF/IL-3/IL-5 receptor. Ann N Y Acad Sci. 1999 Apr 30;872:305-12; discussion 312-3. [PubMed:10372132 ]

Showing metabocard for Beta-Tyrosine (HMDB0003831)

MOL for HMDB0003831 (Beta-Tyrosine)

3D MOL for HMDB0003831 (Beta-Tyrosine)

3D SDF for HMDB0003831 (Beta-Tyrosine)

3D-SDF for HMDB0003831 (Beta-Tyrosine)

PDB for HMDB0003831 (Beta-Tyrosine)

3D PDB for HMDB0003831 (Beta-Tyrosine)

SMILES for HMDB0003831 (Beta-Tyrosine)

INCHI for HMDB0003831 (Beta-Tyrosine)

Structure for HMDB0003831 (Beta-Tyrosine)

3D Structure for HMDB0003831 (Beta-Tyrosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra