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Showing metabocard for L-Tyrosine, ethyl ester (HMDB0341337)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:30:24 UTC
Update Date2022-09-22 18:34:49 UTC
HMDB IDHMDB0341337
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-Tyrosine, ethyl ester
Description
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341337 (L-Tyrosine, ethyl ester)

 
  Mrv1533006081517462D          
 
 15 15  0  0  1  0            999 V2000
    5.2800   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -9.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8672   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -9.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2961   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527  -10.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0228   -9.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656  -11.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for HMDB0341337 (L-Tyrosine, ethyl ester)

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3D SDF for HMDB0341337 (L-Tyrosine, ethyl ester)
 
  Mrv1533006081517462D          
 
 15 15  0  0  1  0            999 V2000
    5.2800   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945  -11.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -9.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8672   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -9.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2961   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527  -10.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672   -8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0228   -9.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656  -11.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341337

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1

> <INCHI_KEY>
SBBWEQLNKVHYCX-JTQLQIEISA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.330677994610543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.2767517419999996

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505286555491349

> <JCHEM_PKA_STRONGEST_BASIC>
6.989435726847034

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
56.614900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine, ethyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341337 (L-Tyrosine, ethyl ester)
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PDB for HMDB0341337 (L-Tyrosine, ethyl ester)
HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0       9.856 -18.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.856 -19.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.190 -20.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.523 -19.866   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.523 -18.326   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.190 -17.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.885 -17.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.218 -18.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.552 -17.556   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.886 -18.326   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.219 -17.556   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.218 -19.866   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      16.552 -16.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.576 -18.339   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.522 -20.636   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for HMDB0341337 (L-Tyrosine, ethyl ester)
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SMILES for HMDB0341337 (L-Tyrosine, ethyl ester)
CCOC(=O)[C@@H](N)CC1=CC=C(O)C=C1
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INCHI for HMDB0341337 (L-Tyrosine, ethyl ester)
InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl tyrosine ester hydrochloride, (L)-isomerMeSH
Ethyl tyrosine ester, (D)-isomerMeSH
Ethyl tyrosine esterMeSH
Ethyl tyrosine ester hydrochloride, (D)-isomerMeSH
Ethyl tyrosineMeSH
Chemical FormulaC11H15NO3
Average Molecular Weight209.245
Monoisotopic Molecular Weight209.105193347
IUPAC Nameethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Traditional NameL-tyrosine, ethyl ester
CAS Registry NumberNot Available
SMILES
CCOC(=O)[C@@H](N)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
InChI KeySBBWEQLNKVHYCX-JTQLQIEISA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tyrosine and derivatives. These 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
    • 

  • Alpha-amino acid ester
    • 

  • Amphetamine or derivatives
    • 

  • Aralkylamine
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.78ALOGPS
logP1.28ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)6.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability22.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63545  
KEGG Compound IDC01458  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70364  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]