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Showing NP-Card for tyrosin (NP0295137)

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Record Information
Version2.0
Created at2022-09-10 03:59:13 UTC
Updated at2022-09-10 03:59:13 UTC
NP-MRD IDNP0295137
Secondary Accession NumbersNone
Natural Product Identification
Common Nametyrosin
DescriptionL-Tyrosine, also known as Tyr or tirosina, 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. L-Tyrosine is a very strong basic compound (based on its pKa). In humans, L-tyrosine is involved in thyroid hormone synthesis. L-Tyrosine is an odorless tasting compound. Outside of the human body, L-Tyrosine is found, on average, in the highest concentration within a few different foods, such as caseins, milk (cow), and other soy products and in a lower concentration in mung beans, mamey sapotes, and french plantains. L-Tyrosine has also been detected, but not quantified in, several different foods, such as herbs and spices, arctic blackberries, bilberries, root vegetables, and green vegetables. This could make L-tyrosine a potential biomarker for the consumption of these foods. tyrosin is found in Allium tuberosum, Antirrhinum majus, Arabidopsis thaliana, Caenorhabditis elegans, Callistoctopus macropus, Castanea sativa, Catha edulis, Chlamydomonas reinhardtii, Claviceps purpurea, Colchicum trigynum, Daphnia magna, Glycine max, Hyacinthoides non-scripta, Inga laurina, Lemna aequinoctialis, Lupinus albus, Mycoplasma bovis, Pinna nobilis, Pseudo-nitzschia multistriata, Pseudostellaria heterophylla, Puccinia graminis, Rhodiola rosea, Sida hermaphrodita and Stellaria media. tyrosin was first documented in 2007 (PMID: 17190852). An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295137 (tyrosin)


  Mrv1652310081709392D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for NP0295137 (tyrosin)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.8730   -0.9224    1.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -0.7167   -0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8501   -1.2900   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.6071   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.5164   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.1680   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.6857    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.3281    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.4368    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.0673    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.6826   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.0008   -1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.6736    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.8361    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.2028    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -1.3108   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -2.3737   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.1582   -2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    0.8718   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    2.0512   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    2.1658    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.8314    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.9603    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.5695    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 13  1  0
 11 12  2  0
 10  4  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0295137 (tyrosin)


  Mrv1652310081709392D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=O

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

> <INCHI_KEY>
OUYCCCASQSFEME-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.18459203412241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0295137 (tyrosin)

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PDB for NP0295137 (tyrosin)
HEADER    PROTEIN                                 08-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   11                                                  
CONECT    8    5    9   10                                                  
CONECT    9    8   12   13                                                  
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0295137 (tyrosin)
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SMILES for NP0295137 (tyrosin)
NC(CC1=CC=C(O)C=C1)C(O)=O
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INCHI for NP0295137 (tyrosin)
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
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View in JSmol
Synonyms
ValueSource
2-Amino-3-(4-hydroxyphenyl)propanoic acidChEBI
2-Amino-3-(p-hydroxyphenyl)propionic acidChEBI
3-(p-Hydroxyphenyl)alanineChEBI
TirosinaChEBI
TyrChEBI
TyrosinChEBI
YChEBI
2-Amino-3-(4-hydroxyphenyl)propanoateGenerator
2-Amino-3-(p-hydroxyphenyl)propionateGenerator
Chemical FormulaC9H11NO3
Average Mass181.1885 Da
Monoisotopic Mass181.07389 Da
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid
Traditional Nametyrosin
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
InChI KeyOUYCCCASQSFEME-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium tuberosumLOTUS Database
Antirrhinum majusLOTUS Database
Arabidopsis thalianaLOTUS Database
Caenorhabditis elegansLOTUS Database
Callistoctopus macropusLOTUS Database
Castanea sativaLOTUS Database
Catha edulisLOTUS Database
Chlamydomonas reinhardtiiLOTUS Database
Claviceps purpureaLOTUS Database
Colchicum trigynumLOTUS Database
Daphnia magnaLOTUS Database
Glycine maxLOTUS Database
Hyacinthoides non-scriptaLOTUS Database
Inga laurinaLOTUS Database
Lemna aequinoctialisLOTUS Database
Lupinus albusLOTUS Database
Mycoplasmopsis bovisLOTUS Database
Pinna nobilisLOTUS Database
Pseudo-nitzschia multistriataLOTUS Database
Pseudostellaria heterophyllaLOTUS Database
Puccinia graminisLOTUS Database
Rhodiola roseaLOTUS Database
Ripariosida hermaphroditaLOTUS Database
Stellaria mediaLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentTyrosine and derivatives  
Alternative Parents
Substituents
  • Tyrosine or derivatives
    • 

  • Phenylalanine or derivatives
    • 

  • 3-phenylpropanoic-acid
    • 

  • Amphetamine or derivatives
    • 

  • Alpha-amino acid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Aralkylamine
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.4ALOGPS
logP-1.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)9.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.1 m³·mol⁻¹ChemAxon
Polarizability18.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000446  
KNApSAcK IDC00001397  
Chemspider IDNot Available
KEGG Compound IDC01536  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTyrosine  
METLIN IDNot Available
PubChem Compound1153  
PDB IDNot Available
ChEBI ID18186  
Good Scents IDNot Available
References
General References
  1. Salek RM, Maguire ML, Bentley E, Rubtsov DV, Hough T, Cheeseman M, Nunez D, Sweatman BC, Haselden JN, Cox RD, Connor SC, Griffin JL: A metabolomic comparison of urinary changes in type 2 diabetes in mouse, rat, and human. Physiol Genomics. 2007 Apr 24;29(2):99-108. doi: 10.1152/physiolgenomics.00194.2006. Epub 2006 Dec 26. [PubMed:17190852  ] 
  2. LOTUS database [Link]