Np mrd loader

Showing NP-Card for beta-Tyrosine (NP0087083)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-05-11 16:39:33 UTC
Updated at2022-05-11 16:39:33 UTC
NP-MRD IDNP0087083
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Tyrosine
DescriptionBeta-Tyrosine, also known as b-tyrosine, 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. Beta-Tyrosine is a very strong basic compound (based on its pKa). beta-Tyrosine is found in Daphnia pulex. beta-Tyrosine was first documented in 2006 (PMID: 16793524). A beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position (PMID: 17545150).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087083 (beta-Tyrosine)


  Mrv0541 02231219482D          

 13 13  0  0  0  0            999 V2000
   27.0944  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -16.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -15.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0087083 (beta-Tyrosine)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.7702   -2.3407   -0.5665 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.9228   -0.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0178   -0.8766    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.4850    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    0.6198    2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.6267    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.1953   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.5436    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    1.2382    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    1.2031   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.9087   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    0.4624   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.2256   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -2.5514    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.9143   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.5258   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.4392    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.4332    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    1.8758   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    0.5859    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    1.8133    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302    1.4375    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.4255   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.8006   -2.2011 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  6  1  0
  4  5  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for NP0087083 (beta-Tyrosine)


  Mrv0541 02231219482D          

 13 13  0  0  0  0            999 V2000
   27.0944  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -16.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -11.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -12.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -15.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6655  -13.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3799  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9509  -14.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087083

> <DATABASE_NAME>
NP-MRD

> <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

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.931508369079246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-1.6938762267515608

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.195333656514943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5683941967049404

> <JCHEM_PKA_STRONGEST_BASIC>
10.14444856349041

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
46.96650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-tyrosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0087083 (beta-Tyrosine)

Download
PDB for NP0087083 (beta-Tyrosine)
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

Download
3D PDB for NP0087083 (beta-Tyrosine)
Download
SMILES for NP0087083 (beta-Tyrosine)
NC(CC(O)=O)C1=CC=C(O)C=C1
Download
INCHI for NP0087083 (beta-Tyrosine)
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)
Download
View in JSmol
Synonyms
ValueSource
3-Amino-3-(4-hydroxyphenyl)propanoateChEBI
3-Amino-3-(4-hydroxyphenyl)propionic acidChEBI
3-Amino-3-(4-hydroxyphenyl)propanoic acidGenerator
3-Amino-3-(4-hydroxyphenyl)propionateGenerator
b-TyrosineGenerator
Β-tyrosineGenerator
beta-TyrosineChEBI
Chemical FormulaC9H11NO3
Average Mass181.1885 Da
Monoisotopic Mass181.07389 Da
IUPAC Name3-amino-3-(4-hydroxyphenyl)propanoic acid
Traditional Nameβ-tyrosine
CAS Registry NumberNot 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 KeyJYPHNHPXFNEZBR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Daphnia pulexLOTUS Database
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta 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 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-2.3ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.57ChemAxon
pKa (Strongest Basic)10.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability17.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0003831  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023232  
KNApSAcK IDNot Available
Chemspider ID389285  
KEGG Compound IDC04368  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6984  
PubChem Compound440311  
PDB IDNot Available
ChEBI ID16939  
Good Scents IDNot Available
References
General References
  1. Rachid S, Krug D, Kunze B, Kochems I, Scharfe M, Zabriskie TM, Blocker H, Muller R: Molecular and biochemical studies of chondramide formation-highly cytotoxic natural products from Chondromyces crocatus Cm c5. Chem Biol. 2006 Jun;13(6):667-81. doi: 10.1016/j.chembiol.2006.06.002. [PubMed:16793524  ] 
  2. Rachid S, Krug D, Weissman KJ, Muller R: Biosynthesis of (R)-beta-tyrosine and its incorporation into the highly cytotoxic chondramides produced by Chondromyces crocatus. J Biol Chem. 2007 Jul 27;282(30):21810-7. doi: 10.1074/jbc.M703439200. Epub 2007  Jun 1. [PubMed:17545150  ]