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Showing NP-Card for Alanyl-Tyrosine (NP0339510)

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Record Information
Version2.0
Created at2024-09-11 22:11:46 UTC
Updated at2024-09-11 22:11:47 UTC
NP-MRD IDNP0339510
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlanyl-Tyrosine
Description Alanyl-Tyrosine was first documented in 2021 (PMID: 34577107). Based on a literature review very few articles have been published on Alanyl-Tyrosine (PMID: 36444036) (PMID: 35462458).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339510 (Alanyl-Tyrosine)


  Mrv2104 05272300432D          

 18 18  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -2.8875    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   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
Download

3D MOL for NP0339510 (Alanyl-Tyrosine)

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3D SDF for NP0339510 (Alanyl-Tyrosine)

  Mrv2104 05272300432D          

 18 18  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -2.8875    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   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  4  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339510

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)

> <INCHI_KEY>
ALZVPLKYDKJKQU-UHFFFAOYNA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.941888724500984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
-1.4895267005845958

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.096240110529351

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250539912149273

> <JCHEM_PKA_STRONGEST_BASIC>
9.839682019778921

> <JCHEM_POLAR_SURFACE_AREA>
116.14

> <JCHEM_REFRACTIVITY>
64.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339510 (Alanyl-Tyrosine)
Download
PDB for NP0339510 (Alanyl-Tyrosine)
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  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1   11   13                                                  
CONECT    8    2    3    6                                                  
CONECT    9    4    5   15                                                  
CONECT   10    6   12   14                                                  
CONECT   11    7   14   16                                                  
CONECT   12   10   17   18                                                  
CONECT   13    7                                                            
CONECT   14   10   11                                                       
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

Download
3D PDB for NP0339510 (Alanyl-Tyrosine)
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SMILES for NP0339510 (Alanyl-Tyrosine)
CC(N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
Download
INCHI for NP0339510 (Alanyl-Tyrosine)
InChI=1/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H16N2O4
Average Mass252.2700 Da
Monoisotopic Mass252.11101 Da
IUPAC Name2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-[(2-amino-1-hydroxypropylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
InChI KeyALZVPLKYDKJKQU-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-1.5ChemAxon
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.92 m³·mol⁻¹ChemAxon
Polarizability24.94 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. Hutasingh N, Chuntakaruk H, Tubtimrattana A, Ketngamkum Y, Pewlong P, Phaonakrop N, Roytrakul S, Rungrotmongkol T, Paemanee A, Tansrisawad N, Siripatrawan U, Sirikantaramas S: Metabolite profiling and identification of novel umami compounds in the chaya leaves of two species using multiplatform metabolomics. Food Chem. 2023 Mar 15;404(Pt A):134564. doi: 10.1016/j.foodchem.2022.134564.  Epub 2022 Oct 12. [PubMed:36444036  ] 
  2. Sazelova P, Solinova V, Schimperkova T, Jiracek J, Kasicka V: Chiral analysis of beta-alanyl-d,l-tyrosine and its derivatives and estimation of binding constants of their complexes with 2-hydroxypropyl-beta-cyclodextrin by capillary electrophoresis. J Sep Sci. 2022 Sep;45(17):3328-3338. doi: 10.1002/jssc.202200158. Epub 2022 May  3. [PubMed:35462458  ] 
  3. Solinova V, Sazelova P, Masova A, Jiracek J, Kasicka V: Application of Capillary and Free-Flow Zone Electrophoresis for Analysis and Purification of Antimicrobial beta-Alanyl-Tyrosine from Hemolymph of Fleshfly Neobellieria bullata. Molecules. 2021 Sep 16;26(18):5636. doi: 10.3390/molecules26185636. [PubMed:34577107  ]