Showing metabocard for (2R,5S)-2,5-diaminohexanoic acid (MMDBc0054816)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:35:33 UTC
Update Date2022-08-12 20:09:05 UTC
Metabolite IDMMDBc0054816
Metabolite Identification
Common Name(2R,5S)-2,5-diaminohexanoic acid
Description(2R,5S)-2,5-Diaminohexanoate 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. Based on a literature review very few articles have been published on (2R,5S)-2,5-Diaminohexanoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb3677eb8>


  Mrv1652306172221352D          

 12 11  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.8579    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  6  0  0  0
M  CHG  1   7   1
M  END
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3D MOL for #<Metabolite:0x00007fecb3677eb8>

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3D SDF for #<Metabolite:0x00007fecb3677eb8>

  Mrv1652306172221352D          

 12 11  0  0  1  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    2.8579    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  6  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
MMDBc0054816

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)([NH3+])CC[C@@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1

> <INCHI_KEY>
CEVCRLBFUJAKOG-CRCLSJGQSA-O

> <FORMULA>
C6H15N2O2

> <MOLECULAR_WEIGHT>
147.197

> <EXACT_MASS>
147.112804151

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.045048083243948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-5-amino-5-carboxypentan-2-aminium

> <JCHEM_LOGP>
-3.203858165087539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.737176941631452

> <JCHEM_PKA_STRONGEST_BASIC>
10.480590822306901

> <JCHEM_POLAR_SURFACE_AREA>
90.96

> <JCHEM_REFRACTIVITY>
48.9201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-amino-5-carboxypentan-2-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb3677eb8>
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PDB for #<Metabolite:0x00007fecb3677eb8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+1
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    1    2    7   11                                             
CONECT    5    3    6    8   12                                             
CONECT    6    5    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007fecb3677eb8>
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SMILES for #<Metabolite:0x00007fecb3677eb8>
[H][C@@](C)([NH3+])CC[C@@]([H])(N)C(O)=O
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INCHI for #<Metabolite:0x00007fecb3677eb8>
InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1
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Synonyms
ValueSource
(2R,5S)-2,5-Diaminohexanoic acid cationChEBI
(2R,5S)-2,5-Diaminohexanoate cationGenerator
(2R,5S)-2,5-Diaminohexanoic acidGenerator
Molecular FormulaC6H15N2O2
Average Mass147.197
Monoisotopic Mass147.112804151
IUPAC Name(2S,5R)-5-amino-5-carboxypentan-2-aminium
Traditional Name(2S,5R)-5-amino-5-carboxypentan-2-aminium
CAS Registry NumberNot Available
SMILES
[H][C@@](C)([NH3+])CC[C@@]([H])(N)C(O)=O
InChI Identifier
InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1
InChI KeyCEVCRLBFUJAKOG-CRCLSJGQSA-O