Showing metabocard for (R)-2,3-diaminopropanoic acid (MMDBc0054707)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-06 16:11:52 UTC
Update Date2022-08-12 20:09:03 UTC
Metabolite IDMMDBc0054707
Metabolite Identification
Common Name(R)-2,3-diaminopropanoic acid
Description3-amino-D-alanine, also known as D-DAP, belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. 3-amino-D-alanine is a very strong basic compound (based on its pKa). A 3-aminoalanine that has R configuration.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5ab0109840>


  Mrv0541 05031421182D          

  8  7  0  0  1  0            999 V2000
    0.8250    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  2  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    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5ab0109840>

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3D SDF for #<Metabolite:0x00007f5ab0109840>

  Mrv0541 05031421182D          

  8  7  0  0  1  0            999 V2000
    0.8250    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  2  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    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054707

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](N)(CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1

> <INCHI_KEY>
PECYZEOJVXMISF-UWTATZPHSA-N

> <FORMULA>
C3H8N2O2

> <MOLECULAR_WEIGHT>
104.1078

> <EXACT_MASS>
104.05857751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.885261586456032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-diaminopropanoic acid

> <ALOGPS_LOGP>
-3.88

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
23.698500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-diaminopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5ab0109840>
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PDB for #<Metabolite:0x00007f5ab0109840>
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5    8                                             
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007f5ab0109840>
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SMILES for #<Metabolite:0x00007f5ab0109840>
[H][C@@](N)(CN)C(O)=O
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INCHI for #<Metabolite:0x00007f5ab0109840>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1
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Synonyms
ValueSource
(2R)-2,3-Diaminopropanoic acidChEBI
(2R)-2,3-Diaminopropionic acidChEBI
(R)-2,3-Diaminopropanoic acidChEBI
(R)-2,3-Diaminopropionic acidChEBI
D-2,3-Diaminopropanoic acidChEBI
D-2,3-Diaminopropionic acidChEBI
D-DAPChEBI
D-Dap-OHChEBI
(2R)-2,3-DiaminopropanoateGenerator
(2R)-2,3-DiaminopropionateGenerator
(R)-2,3-DiaminopropanoateGenerator
(R)-2,3-DiaminopropionateGenerator
D-2,3-DiaminopropanoateGenerator
D-2,3-DiaminopropionateGenerator
Molecular FormulaC3H8N2O2
Average Mass104.1078
Monoisotopic Mass104.05857751
IUPAC Name(2R)-2,3-diaminopropanoic acid
Traditional Name(2R)-2,3-diaminopropanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](N)(CN)C(O)=O
InChI Identifier
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1
InChI KeyPECYZEOJVXMISF-UWTATZPHSA-N