NP-MRD: Showing NP-Card for Na-L-Glutamyl-L-aspartic acid (NP0333820)

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Record Information

Version

2.0

Created at

2024-09-09 20:41:23 UTC

Updated at

2024-09-09 20:41:24 UTC

NP-MRD ID

NP0333820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Na-L-Glutamyl-L-aspartic acid

Description

Found in soybean

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323132D          

 18 17  0  0  0  0            999 V2000
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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    1.6500    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
   -1.3184    3.7125    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
    0.1105    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
   -2.0329    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.1250    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
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333820

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C9H14N2O7/c10-4(1-2-6(12)13)8(16)11-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)

> <INCHI_KEY>
FYYSIASRLDJUNP-UHFFFAOYNA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.218

> <EXACT_MASS>
262.080100799

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.6643825650564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(2-amino-4-carboxy-1-hydroxybutylidene)amino]butanedioic acid

> <JCHEM_LOGP>
-3.8094520725293473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.557449640310385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8626369878369484

> <JCHEM_PKA_STRONGEST_BASIC>
9.622640415323465

> <JCHEM_POLAR_SURFACE_AREA>
170.51

> <JCHEM_REFRACTIVITY>
55.1422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-(2-amino-4-carboxy-1-hydroxybutylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.461   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.461   2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -3.795   7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.127   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    8   10                                                  
CONECT    5    3    9   11                                                  
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    4   11   16                                                  
CONECT    9    5   17   18                                                  
CONECT   10    4                                                            
CONECT   11    5    8                                                       
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Value	Source
Na-L-glutamyl-L-aspartate	Generator

Chemical Formula

C₉H₁₄N₂O₇

Average Mass

262.2180 Da

Monoisotopic Mass

262.08010 Da

IUPAC Name

2-[(Z)-(2-amino-4-carboxy-1-hydroxybutylidene)amino]butanedioic acid

Traditional Name

2-[(Z)-(2-amino-4-carboxy-1-hydroxybutylidene)amino]butanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(\O)=N\C(CC(O)=O)C(O)=O

InChI Identifier

InChI=1/C9H14N2O7/c10-4(1-2-6(12)13)8(16)11-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)

InChI Key

FYYSIASRLDJUNP-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamic acid or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
Acyl-homoserine
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.8	ChemAxon
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.14 m³·mol⁻¹	ChemAxon
Polarizability	23.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Na-L-Glutamyl-L-aspartic acid (NP0333820)

MOL for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

3D MOL for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

3D SDF for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

3D-SDF for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

PDB for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

3D PDB for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

SMILES for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

INCHI for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

Structure for NP0333820 (Na-L-Glutamyl-L-aspartic acid)

3D Structure for NP0333820 (Na-L-Glutamyl-L-aspartic acid)