Showing metabocard for N-(2-aminobutanoyl)glycine (MMDBc0056100)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:16:42 UTC
Update Date2022-08-12 20:09:35 UTC
MiMeDB IDMMDBc0056100
Metabolite Identification
Common NameN-(2-aminobutanoyl)glycine
DescriptionN-(2-aminobutanoyl)glycine belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on N-(2-aminobutanoyl)glycine.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055b76dd33748>


  Mrv1652306172222162D          

 12 11  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375    0.7145    0.0000 C   0  0  1  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    0.0000    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
   -1.6500   -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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  6  0  0  0
  8  3  1  4  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055b76dd33748>

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3D SDF for #<Metabolite:0x000055b76dd33748>

  Mrv1652306172222162D          

 12 11  0  0  1  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375    0.7145    0.0000 C   0  0  1  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    0.0000    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
   -1.6500   -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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  6  0  0  0
  8  3  1  4  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056100

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
SVHUWZOIWWJJJM-BYPYZUCNSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.173

> <EXACT_MASS>
160.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.867522995529491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid

> <JCHEM_LOGP>
-2.8103441009136154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.40156339632209

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4457897985631125

> <JCHEM_PKA_STRONGEST_BASIC>
9.621464384142868

> <JCHEM_POLAR_SURFACE_AREA>
95.91

> <JCHEM_REFRACTIVITY>
38.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055b76dd33748>
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PDB for #<Metabolite:0x000055b76dd33748>
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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   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      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    8                                                       
CONECT    4    2    6    7   12                                             
CONECT    5    3    9   10                                                  
CONECT    6    4    8   11                                                  
CONECT    7    4                                                            
CONECT    8    3    6                                                       
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x000055b76dd33748>
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SMILES for #<Metabolite:0x000055b76dd33748>
[H][C@](N)(CC)C(O)=NCC(O)=O
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INCHI for #<Metabolite:0x000055b76dd33748>
InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1
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Synonyms
ValueSource
N-[(2S)-Ammoniobutanoyl]glycinateChEBI
N-[(2S)-Ammoniobutanoyl]glycinic acidGenerator
Chemical FormulaC6H12N2O3
Average Molecular Weight160.173
Monoisotopic Molecular Weight160.084792254
IUPAC Name2-{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid
Traditional Name{[(2S)-2-amino-1-hydroxybutylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CC)C(O)=NCC(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChI KeySVHUWZOIWWJJJM-BYPYZUCNSA-N