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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2009-11-30 15:52:53 UTC

Update Date

2023-02-21 17:17:59 UTC

HMDB ID

HMDB0013319

Secondary Accession Numbers

HMDB13319

Metabolite Identification

Common Name

Tyrosinamide

Description

Tyrosinamide 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 Tyrosinamide.

Structure

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

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      20.656 -19.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.426 -18.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.656 -17.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.116 -17.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.346 -18.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.116 -19.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.346 -21.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.806 -21.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.036 -19.777   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.806 -18.443   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      14.496 -19.777   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      16.036 -22.443   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      21.426 -15.775   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    3                                                            
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
2-amino-3-(4-Hydroxyphenyl)propanamide	HMDB
L-Tyrosinamide	HMDB
L-Tyrosine amide	HMDB
Tyrosine amide	HMDB
2-Amino-3-(4-hydroxyphenyl)propanimidate	Generator

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.2038

Monoisotopic Molecular Weight

180.089877638

IUPAC Name

2-amino-3-(4-hydroxyphenyl)propanamide

Traditional Name

2-amino-3-(4-hydroxyphenyl)propanamide

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(N)=O

InChI Identifier

InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)

InChI Key

PQFMNVGMJJMLAE-UHFFFAOYSA-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 amide
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Primary carboxylic acid amide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0013319)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Source

Endogenous

Endogenous (HMDB: HMDB0013319)

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	2.98 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-0.19	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	48.92 m³·mol⁻¹	ChemAxon
Polarizability	18.56 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]+	140.509	31661259
DarkChem	[M-H]-	136.388	31661259
DeepCCS	[M+H]+	140.653	30932474
DeepCCS	[M-H]-	138.272	30932474
DeepCCS	[M-2H]-	174.123	30932474
DeepCCS	[M+Na]+	149.365	30932474
AllCCS	[M+H]+	140.6	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	139.4	32859911
AllCCS	[M+Na-2H]-	140.3	32859911
AllCCS	[M+HCOO]-	141.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosinamide	NC(CC1=CC=C(O)C=C1)C(N)=O	3066.9	Standard polar	33892256
Tyrosinamide	NC(CC1=CC=C(O)C=C1)C(N)=O	1819.7	Standard non polar	33892256
Tyrosinamide	NC(CC1=CC=C(O)C=C1)C(N)=O	2046.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosinamide,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(N)=O)C=C1	1957.4	Semi standard non polar	33892256
Tyrosinamide,1TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(N)=O	2018.3	Semi standard non polar	33892256
Tyrosinamide,1TMS,isomer #3	C[Si](C)(C)NC(=O)C(N)CC1=CC=C(O)C=C1	2035.5	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(N)=O	2016.0	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(N)=O	1923.3	Standard non polar	33892256
Tyrosinamide,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(N)=O	2748.1	Standard polar	33892256
Tyrosinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2002.8	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	1926.8	Standard non polar	33892256
Tyrosinamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2696.7	Standard polar	33892256
Tyrosinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	2068.0	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	2027.5	Standard non polar	33892256
Tyrosinamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	2604.2	Standard polar	33892256
Tyrosinamide,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C	2142.5	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C	2115.6	Standard non polar	33892256
Tyrosinamide,2TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C	3002.9	Standard polar	33892256
Tyrosinamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2166.3	Semi standard non polar	33892256
Tyrosinamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2117.3	Standard non polar	33892256
Tyrosinamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2861.9	Standard polar	33892256
Tyrosinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2030.4	Semi standard non polar	33892256
Tyrosinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2004.5	Standard non polar	33892256
Tyrosinamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	2311.5	Standard polar	33892256
Tyrosinamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2174.0	Semi standard non polar	33892256
Tyrosinamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2110.9	Standard non polar	33892256
Tyrosinamide,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2566.3	Standard polar	33892256
Tyrosinamide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2105.7	Semi standard non polar	33892256
Tyrosinamide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2105.3	Standard non polar	33892256
Tyrosinamide,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2435.4	Standard polar	33892256
Tyrosinamide,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2158.2	Semi standard non polar	33892256
Tyrosinamide,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2232.3	Standard non polar	33892256
Tyrosinamide,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2403.7	Standard polar	33892256
Tyrosinamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2187.4	Semi standard non polar	33892256
Tyrosinamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2213.7	Standard non polar	33892256
Tyrosinamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2445.7	Standard polar	33892256
Tyrosinamide,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2147.1	Semi standard non polar	33892256
Tyrosinamide,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2175.1	Standard non polar	33892256
Tyrosinamide,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2219.8	Standard polar	33892256
Tyrosinamide,4TMS,isomer #2	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2215.6	Semi standard non polar	33892256
Tyrosinamide,4TMS,isomer #2	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2153.2	Standard non polar	33892256
Tyrosinamide,4TMS,isomer #2	C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2261.6	Standard polar	33892256
Tyrosinamide,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2258.5	Semi standard non polar	33892256
Tyrosinamide,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2377.2	Standard non polar	33892256
Tyrosinamide,4TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2322.7	Standard polar	33892256
Tyrosinamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2374.0	Semi standard non polar	33892256
Tyrosinamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2319.4	Standard non polar	33892256
Tyrosinamide,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2186.1	Standard polar	33892256
Tyrosinamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(N)=O)C=C1	2206.4	Semi standard non polar	33892256
Tyrosinamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(N)=O	2255.6	Semi standard non polar	33892256
Tyrosinamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CC=C(O)C=C1	2276.2	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(N)=O	2533.7	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(N)=O	2406.1	Standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(N)=O	2889.8	Standard polar	33892256
Tyrosinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2552.9	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2414.0	Standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2819.0	Standard polar	33892256
Tyrosinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2521.2	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2500.3	Standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	2683.1	Standard polar	33892256
Tyrosinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C(C)(C)C	2559.8	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C(C)(C)C	2549.3	Standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(N)=O)[Si](C)(C)C(C)(C)C	2972.3	Standard polar	33892256
Tyrosinamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2556.1	Semi standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2530.0	Standard non polar	33892256
Tyrosinamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2826.8	Standard polar	33892256
Tyrosinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2787.8	Semi standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2660.3	Standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	2645.9	Standard polar	33892256
Tyrosinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2884.8	Semi standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2720.5	Standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2817.1	Standard polar	33892256
Tyrosinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2859.2	Semi standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2709.4	Standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2694.3	Standard polar	33892256
Tyrosinamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.3	Semi standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2829.8	Standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.7	Standard polar	33892256
Tyrosinamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.4	Semi standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.3	Standard non polar	33892256
Tyrosinamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.2	Standard polar	33892256
Tyrosinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.9	Semi standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.4	Standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2629.8	Standard polar	33892256
Tyrosinamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(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	3156.8	Semi standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(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	2913.4	Standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C(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	2653.7	Standard polar	33892256
Tyrosinamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.5	Semi standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.9	Standard non polar	33892256
Tyrosinamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.8	Standard polar	33892256
Tyrosinamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3459.0	Semi standard non polar	33892256
Tyrosinamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3179.6	Standard non polar	33892256
Tyrosinamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2657.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05cf-9800000000-a95f150e9e1f15e1ca49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9740000000-537863b2fbf60cbec495	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosinamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 10V, Positive-QTOF	splash10-01qi-0900000000-afd4488ec641f68cce71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 20V, Positive-QTOF	splash10-00kr-0900000000-a0d47c3911fd75933877	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 40V, Positive-QTOF	splash10-0ar0-6900000000-63f3644aa37c632b884e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 10V, Negative-QTOF	splash10-004i-0900000000-5831296180ba791ee248	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 20V, Negative-QTOF	splash10-004i-2900000000-81e8454349e022b5a479	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 40V, Negative-QTOF	splash10-0006-9000000000-12d7a4f0b6ee21b7f5b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 10V, Negative-QTOF	splash10-01t9-0900000000-d3b96ba5bbf3c4caeaf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 20V, Negative-QTOF	splash10-07xu-2900000000-dc9984ee52cef6230144	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 40V, Negative-QTOF	splash10-0006-9000000000-57c2235599e9f6f99421	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 10V, Positive-QTOF	splash10-001r-0900000000-3716bef516de3c6f8ea8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 20V, Positive-QTOF	splash10-0a4r-1900000000-368e5cced0a0148739b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosinamide 40V, Positive-QTOF	splash10-0006-9300000000-05cf4b265fb3e96da7bd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	1.9 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	19309105	details

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

FDB029381

KNApSAcK ID

Not Available

Chemspider ID

518039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

595943

PDB ID

Not Available

ChEBI ID

Not Available

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 Tyrosinamide (HMDB0013319)

MOL for HMDB0013319 (Tyrosinamide)

3D MOL for HMDB0013319 (Tyrosinamide)

3D SDF for HMDB0013319 (Tyrosinamide)

3D-SDF for HMDB0013319 (Tyrosinamide)

PDB for HMDB0013319 (Tyrosinamide)

3D PDB for HMDB0013319 (Tyrosinamide)

SMILES for HMDB0013319 (Tyrosinamide)

INCHI for HMDB0013319 (Tyrosinamide)

Structure for HMDB0013319 (Tyrosinamide)

3D Structure for HMDB0013319 (Tyrosinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra