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Showing NP-Card for Tyrosyl-Glycine (NP0339529)

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Record Information
Version2.0
Created at2024-09-11 22:17:27 UTC
Updated at2024-09-11 22:17:28 UTC
NP-MRD IDNP0339529
Secondary Accession NumbersNone
Natural Product Identification
Common NameTyrosyl-Glycine
Description Tyrosyl-Glycine was first documented in 2011 (PMID: 21413771). Based on a literature review a small amount of articles have been published on Tyrosyl-Glycine (PMID: 22989205) (PMID: 38107012) (PMID: 23229832).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339529 (Tyrosyl-Glycine)


  Mrv2104 05272300492D          

 17 17  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   -3.7125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  4  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
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3D MOL for NP0339529 (Tyrosyl-Glycine)

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3D SDF for NP0339529 (Tyrosyl-Glycine)

  Mrv2104 05272300492D          

 17 17  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   -3.7125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  4  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339529

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)

> <INCHI_KEY>
HPYDSVWYXXKHRD-UHFFFAOYNA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.977155274549638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

> <JCHEM_LOGP>
-2.055742636604705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.093972501943448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1400614372733235

> <JCHEM_PKA_STRONGEST_BASIC>
9.837428673645537

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
60.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339529 (Tyrosyl-Glycine)
Download
PDB for NP0339529 (Tyrosyl-Glycine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         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  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   13                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   14                                                  
CONECT    9    5   11   12                                                  
CONECT   10    6   15   16                                                  
CONECT   11    9   13   17                                                  
CONECT   12    9                                                            
CONECT   13    6   11                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0339529 (Tyrosyl-Glycine)
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SMILES for NP0339529 (Tyrosyl-Glycine)
NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O
Download
INCHI for NP0339529 (Tyrosyl-Glycine)
InChI=1/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14N2O4
Average Mass238.2430 Da
Monoisotopic Mass238.09536 Da
IUPAC Name2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid
Traditional Name{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O
InChI Identifier
InChI=1/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)
InChI KeyHPYDSVWYXXKHRD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-2.1ChemAxon
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.42 m³·mol⁻¹ChemAxon
Polarizability23.98 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Moller MN, Hatch DM, Kim HY, Porter NA: Superoxide reaction with tyrosyl radicals generates para-hydroperoxy and para-hydroxy derivatives of tyrosine. J Am Chem Soc. 2012 Oct 10;134(40):16773-80. doi: 10.1021/ja307215z. Epub 2012  Sep 28. [PubMed:22989205  ] 
  2. Vaghela P, Gandhi G, Trivedi K, Anand KGV, Chavda D, Manna M, Seth T, Seth A, Shanmugam M, Ghosh A: Underpinning beneficial maize response to application of minimally processed homogenates of red and brown seaweeds. Front Plant Sci. 2023 Nov 30;14:1273355. doi: 10.3389/fpls.2023.1273355.  eCollection 2023. [PubMed:38107012  ] 
  3. Schweitzer-Stenner R, Hagarman A, Toal S, Mathieu D, Schwalbe H: Disorder and order in unfolded and disordered peptides and proteins: a view derived from tripeptide conformational analysis. I. Tripeptides with long and predominantly hydrophobic side chains. Proteins. 2013 Jun;81(6):955-67. doi: 10.1002/prot.24225. Epub 2013 Feb 27. [PubMed:23229832  ] 
  4. Abo-Riziq A, Grace L, Crews B, Callahan MP, van Mourik T, de Vries MS: Conformational structure of tyrosine, tyrosyl-glycine, and tyrosyl-glycyl-glycine by double resonance spectroscopy. J Phys Chem A. 2011 Jun 16;115(23):6077-87. doi: 10.1021/jp110601w. Epub 2011 Mar  17. [PubMed:21413771  ]