Np mrd loader

Showing NP-Card for Threoninyl-Aspartate (NP0339527)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 22:16:48 UTC
Updated at2024-09-11 22:16:48 UTC
NP-MRD IDNP0339527
Secondary Accession NumbersNone
Natural Product Identification
Common NameThreoninyl-Aspartate
Description Based on a literature review very few articles have been published on Threoninyl-Aspartate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339527 (Threoninyl-Aspartate)


  Mrv2104 05272300492D          

 16 15  0  0  0  0            999 V2000
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
Download

3D MOL for NP0339527 (Threoninyl-Aspartate)

Download
3D SDF for NP0339527 (Threoninyl-Aspartate)

  Mrv2104 05272300492D          

 16 15  0  0  0  0            999 V2000
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339527

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)

> <INCHI_KEY>
IOWJRKAVLALBQB-UHFFFAOYNA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.4465504005145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <JCHEM_LOGP>
-4.014116103590838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.79651152602374

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.692030990972265

> <JCHEM_PKA_STRONGEST_BASIC>
9.078123293037581

> <JCHEM_POLAR_SURFACE_AREA>
153.44

> <JCHEM_REFRACTIVITY>
50.31430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339527 (Threoninyl-Aspartate)
Download
PDB for NP0339527 (Threoninyl-Aspartate)
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      -2.461   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.461   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       0.206   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    6   11                                                  
CONECT    4    2    8   10                                                  
CONECT    5    2   12   13                                                  
CONECT    6    3    7    9                                                  
CONECT    7    6   10   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    6                                                            
CONECT   10    4    7                                                       
CONECT   11    3                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0339527 (Threoninyl-Aspartate)
Download
SMILES for NP0339527 (Threoninyl-Aspartate)
CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O
Download
INCHI for NP0339527 (Threoninyl-Aspartate)
InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
Download
View in JSmol
Synonyms
ValueSource
Threoninyl-aspartic acidGenerator
Chemical FormulaC8H14N2O6
Average Mass234.2080 Da
Monoisotopic Mass234.08519 Da
IUPAC Name2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid
Traditional Name2-[(2-amino-1,3-dihydroxybutylidene)amino]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(N)C(O)=NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
InChI KeyIOWJRKAVLALBQB-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-4ChemAxon
pKa (Strongest Acidic)2.69ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.31 m³·mol⁻¹ChemAxon
Polarizability21.45 ųChemAxon
Number of Rings0ChemAxon
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 ReferencesNot Available