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Showing NP-Card for Dialanine (NP0333838)

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Record Information
Version2.0
Created at2024-09-09 20:53:22 UTC
Updated at2024-09-09 20:53:22 UTC
NP-MRD IDNP0333838
Secondary Accession NumbersNone
Natural Product Identification
Common NameDialanine
DescriptionAlanyl-alanine, also known as ala-ala or A-a dipeptide, is a member of the class of compounds known as dipeptides. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Alanyl-alanine is soluble (in water) and a weakly acidic compound (based on its pKa). Alanyl-alanine can be found in chives, which makes alanyl-alanine a potential biomarker for the consumption of this food product. Alanyl-alanine can be found primarily in feces. Alanyl-alanine exists in all living organisms, ranging from bacteria to humans.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333838 (Dialanine)


  Mrv2104 05242323252D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for NP0333838 (Dialanine)

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3D SDF for NP0333838 (Dialanine)

  Mrv2104 05242323252D          

 11 10  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333838

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
DEFJQIDDEAULHB-UHFFFAOYNA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.173

> <EXACT_MASS>
160.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.836749307968285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-(2-amino-1-hydroxypropylidene)amino]propanoic acid

> <JCHEM_LOGP>
-2.7704645912620003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.37002825790108

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4476579288503917

> <JCHEM_PKA_STRONGEST_BASIC>
9.569648950693022

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
38.3164

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-(2-amino-1-hydroxypropylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333838 (Dialanine)
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PDB for NP0333838 (Dialanine)
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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5    7                                                  
CONECT    4    2    6    8                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    3                                                            
CONECT    8    4    5                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0333838 (Dialanine)
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SMILES for NP0333838 (Dialanine)
CC(N)C(\O)=N\C(C)C(O)=O
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INCHI for NP0333838 (Dialanine)
InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12N2O3
Average Mass160.1730 Da
Monoisotopic Mass160.08479 Da
IUPAC Name2-[(Z)-(2-amino-1-hydroxypropylidene)amino]propanoic acid
Traditional Name2-[(Z)-(2-amino-1-hydroxypropylidene)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(\O)=N\C(C)C(O)=O
InChI Identifier
InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
InChI KeyDEFJQIDDEAULHB-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-2.8ChemAxon
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.32 m³·mol⁻¹ChemAxon
Polarizability15.84 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 References
  1. Hasse T, Huang YM: Multiple Parameter Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculation of Biomolecular Systems. J Chem Theory Comput. 2024 Aug 13;20(15):6485-6499. doi:  10.1021/acs.jctc.4c00501. Epub 2024 Jul 31. [PubMed:39085770  ] 
  2. Akino S, Yasujima T, Shibutani R, Yamashiro T, Yuasa H: Involvement of proton-coupled SLC49A4-mediated transport in the export of lysosomally trapped pyrilamine. Drug Metab Dispos. 2023 Nov 14;52(1):DMD-AR-2023-001354. doi:  10.1124/dmd.123.001354. [PubMed:37963658  ] 
  3. Akino S, Yasujima T, Yamashiro T, Yuasa H: Disrupted in renal carcinoma 2 (DIRC2/SLC49A4) is an H(+)-driven lysosomal pyridoxine exporter. Life Sci Alliance. 2022 Dec 1;6(2):e202201629. doi: 10.26508/lsa.202201629. Print  2023 Feb. [PubMed:36456177  ]