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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 15:00:05 UTC

Update Date

2023-02-21 17:18:41 UTC

HMDB ID

HMDB0029217

Secondary Accession Numbers

HMDB29217

Metabolite Identification

Common Name

Tyrosine methylester

Description

Tyrosine methylester, also known as Tyrosine methyl ester hydrochloride, (L)-isomer or Tyr-ome, is classified as a tyrosine or a Tyrosine derivative. Tyrosines 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. Tyrosine methylester is considered to be a slightly soluble (in water) and a very weak acidic compound. Tyrosine methylester can be found in humans.

Structure

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


  Mrv0541 09081214492D          

 14 14  0  0  0  0            999 V2000
    1.0312    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -0.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1122    0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029217

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)[C@@H](N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
MWZPENIJLUWBSY-VIFPVBQESA-N

> <FORMULA>
C10H13NO3

> <MOLECULAR_WEIGHT>
195.2151

> <EXACT_MASS>
195.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.398614904390598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.9199437873333336

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505287577552467

> <JCHEM_PKA_STRONGEST_BASIC>
6.989765041585102

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
51.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosine methyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  C   UNK     0       1.925   1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.591   0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.591  -0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.925  -1.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.259  -0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.259   0.605   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.592   1.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.742  -1.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.076  -0.935   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.076   0.605   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.410  -1.705   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.410  -3.245   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.743  -0.935   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.077  -1.705   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0029217
HETATM    1  C1  UNL     1       4.701  -0.080   0.869  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.324   0.211   0.735  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.563  -0.264  -0.337  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.179  -0.968  -1.179  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.115   0.049  -0.466  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.642  -0.593  -1.678  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.324  -0.446   0.720  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.107  -0.107   0.537  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.599   1.085   1.001  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.928   1.400   0.832  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.786   0.522   0.193  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.102   0.912   0.064  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.302  -0.667  -0.271  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.981  -0.969  -0.097  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.249   0.692   0.282  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.012  -0.006   1.928  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.948  -1.113   0.539  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.012   1.157  -0.523  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.105  -1.524  -1.761  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.848   0.025  -2.495  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.422  -1.562   0.722  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.726  -0.088   1.677  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.979   1.810   1.507  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.300   2.352   1.207  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.464   1.426  -0.713  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.009  -1.343  -0.774  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.614  -1.907  -0.467  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   18
CONECT    6   19   20
CONECT    7    8   21   22
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   13
CONECT   12   25
CONECT   13   14   14   26
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester	ChEBI
L-Tyrosine methyl ester	ChEBI
Tyr-ome	ChEBI
Tyrosine methyl ester	ChEBI
2-Amino-3-(4-hydroxy-phenyl)-propionate methyl ester	Generator
Tyrosine methyl ester hydrochloride, (D)-isomer	HMDB
Tyrosine methyl ester hydrochloride, (L)-isomer	HMDB
Methyl L-tyrosinic acid	HMDB

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.2151

Monoisotopic Molecular Weight

195.089543287

IUPAC Name

methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

Traditional Name

tyrosine methyl ester

CAS Registry Number

1080-06-4

SMILES

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

InChI Identifier

InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1

InChI Key

MWZPENIJLUWBSY-VIFPVBQESA-N

Chemical Taxonomy

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
Alpha-amino acid ester
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

L-tyrosyl ester (CHEBI:17215 )

Ontology

Not Available

Not Available

Not Available

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	2.39 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.92	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.87 m³·mol⁻¹	ChemAxon
Polarizability	20.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	146.866	31661259
DarkChem	[M-H]-	145.391	31661259
DeepCCS	[M+H]+	147.912	30932474
DeepCCS	[M-H]-	145.517	30932474
DeepCCS	[M-2H]-	178.527	30932474
DeepCCS	[M+Na]+	153.909	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.3	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.3	32859911
AllCCS	[M-H]-	144.3	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	146.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosine methylester	COC(=O)[C@@H](N)CC1=CC=C(O)C=C1	3014.1	Standard polar	33892256
Tyrosine methylester	COC(=O)[C@@H](N)CC1=CC=C(O)C=C1	1776.8	Standard non polar	33892256
Tyrosine methylester	COC(=O)[C@@H](N)CC1=CC=C(O)C=C1	1817.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosine methylester,1TMS,isomer #1	COC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1	1762.1	Semi standard non polar	33892256
Tyrosine methylester,1TMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C	1887.1	Semi standard non polar	33892256
Tyrosine methylester,2TMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1855.0	Semi standard non polar	33892256
Tyrosine methylester,2TMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	1886.1	Standard non polar	33892256
Tyrosine methylester,2TMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2036.0	Semi standard non polar	33892256
Tyrosine methylester,2TMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2042.7	Standard non polar	33892256
Tyrosine methylester,3TMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2066.3	Semi standard non polar	33892256
Tyrosine methylester,3TMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	1988.5	Standard non polar	33892256
Tyrosine methylester,1TBDMS,isomer #1	COC(=O)[C@@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2005.4	Semi standard non polar	33892256
Tyrosine methylester,1TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2085.2	Semi standard non polar	33892256
Tyrosine methylester,2TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2313.3	Semi standard non polar	33892256
Tyrosine methylester,2TBDMS,isomer #1	COC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2313.3	Standard non polar	33892256
Tyrosine methylester,2TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2432.3	Semi standard non polar	33892256
Tyrosine methylester,2TBDMS,isomer #2	COC(=O)[C@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2460.7	Standard non polar	33892256
Tyrosine methylester,3TBDMS,isomer #1	COC(=O)[C@H](CC1=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	2747.9	Semi standard non polar	33892256
Tyrosine methylester,3TBDMS,isomer #1	COC(=O)[C@H](CC1=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	2592.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosine methylester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2900000000-5dfc723a84c01ee2dd70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosine methylester GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4590000000-f185f5669e78144d344d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosine methylester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosine methylester 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 - Tyrosine methylester LC-ESI-QQ , positive-QTOF	splash10-002b-0900000000-fc7f99a9ad75d88f3976	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tyrosine methylester LC-ESI-QQ , positive-QTOF	splash10-000i-0900000000-1813e1980c4adaa3743c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tyrosine methylester LC-ESI-QQ , positive-QTOF	splash10-000l-3900000000-82191db57d9cce7ca493	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tyrosine methylester LC-ESI-QQ , positive-QTOF	splash10-0006-9400000000-1f4df2eaa874cb168473	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tyrosine methylester LC-ESI-QQ , positive-QTOF	splash10-0006-9200000000-7286fe162b9db3b80a80	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tyrosine methylester 35V, Positive-QTOF	splash10-000i-1900000000-4bbea49498b0bb1f1bc6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 10V, Positive-QTOF	splash10-0002-0900000000-7b02965408815e24226e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 20V, Positive-QTOF	splash10-000i-0900000000-15bfe9f1db4572cfb98f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 40V, Positive-QTOF	splash10-0a6r-9800000000-7bb2694c44fd268d3c7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 10V, Negative-QTOF	splash10-0006-0900000000-c9362adb9b0dcad74d52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 20V, Negative-QTOF	splash10-03dl-1900000000-54a5195fd4e97bc55b24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 40V, Negative-QTOF	splash10-0a4i-9700000000-7c6ff2806a895c2bfe67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 10V, Positive-QTOF	splash10-000i-0900000000-00433eaf0afb5321a2d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 20V, Positive-QTOF	splash10-000i-1900000000-5d363c912ea04e301705	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 40V, Positive-QTOF	splash10-05r3-9500000000-a9264f56b52104334749	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 10V, Negative-QTOF	splash10-0006-0900000000-7d91bd4ae088b08cad4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 20V, Negative-QTOF	splash10-0a4i-6900000000-904709d93c0cbe90d0dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosine methylester 40V, Negative-QTOF	splash10-0006-5900000000-f373756bd834e32b0eff	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63818

KEGG Compound ID

C03404

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70652

PDB ID

Not Available

ChEBI ID

17215

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

Not Available

Showing metabocard for Tyrosine methylester (HMDB0029217)

MOL for HMDB0029217 (Tyrosine methylester)

3D MOL for HMDB0029217 (Tyrosine methylester)

3D SDF for HMDB0029217 (Tyrosine methylester)

3D-SDF for HMDB0029217 (Tyrosine methylester)

PDB for HMDB0029217 (Tyrosine methylester)

3D PDB for HMDB0029217 (Tyrosine methylester)

SMILES for HMDB0029217 (Tyrosine methylester)

INCHI for HMDB0029217 (Tyrosine methylester)

Structure for HMDB0029217 (Tyrosine methylester)

3D Structure for HMDB0029217 (Tyrosine methylester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra