Showing metabocard for D-Glutamine (MMDBc0000245)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:41:09 UTC
Update Date2024-10-13 12:01:57 UTC
Metabolite IDMMDBc0000245
Metabolite Identification
Common NameD-Glutamine
DescriptionD-Glutamine is a non-essential amino acid present abundantly throughout the body and is involved in many metabolic processes. It is synthesized from glutamic acid and ammonia. It is the principal carrier of nitrogen in the body and is an important energy source for many cells.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91fb17e0c8>


  Mrv1652305271900072D          

 10  9  0  0  1  0            999 V2000
   26.8621  -12.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -11.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -15.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -12.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -15.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -12.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4332  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -13.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -12.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -14.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91fb17e0c8>

HMDB0003423
     RDKit          3D
D-Glutamine
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3643    0.7521   -0.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.1506   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.4336    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.1446   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.5711    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.6022   -0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1249   -1.3443    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.7222   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.5228   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    1.1069    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.8380   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.1177   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -0.2558   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.2301   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.6542    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.2434    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.1802   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.3736    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -1.0246    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.0980    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91fb17e0c8>


  Mrv1652305271900072D          

 10  9  0  0  1  0            999 V2000
   26.8621  -12.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -11.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -15.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -12.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0042  -15.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4332  -12.7411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4332  -13.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -13.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1477  -12.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7187  -14.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000245

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
ZDXPYRJPNDTMRX-GSVOUGTGSA-N

> <FORMULA>
C5H10N2O3

> <MOLECULAR_WEIGHT>
146.1445

> <EXACT_MASS>
146.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.589490382414553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133405103188

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24489083303041

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.14714261629068

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619392574

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.109899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glutamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91fb17e0c8>

HMDB0003423
     RDKit          3D
D-Glutamine
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3643    0.7521   -0.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.1506   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.4336    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    0.1446   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.5711    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.6022   -0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1249   -1.3443    1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.7222   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.5228   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    1.1069    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.8380   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.1177   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -0.2558   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.2301   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -1.6542    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.2434    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -1.1802   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.3736    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -1.0246    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.0980    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f91fb17e0c8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      50.143 -23.783   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      48.809 -21.473   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      47.475 -28.403   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      46.142 -23.013   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      44.808 -28.403   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      47.475 -23.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.475 -25.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.142 -26.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.809 -23.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.142 -27.633   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6                                                            
CONECT    5   10                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    1    2    6                                                  
CONECT   10    3    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f91fb17e0c8>

COMPND    HMDB0003423
HETATM    1  N1  UNL     1       3.364   0.752  -0.956  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.341   0.151  -0.220  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.638  -0.434   0.854  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.908   0.145  -0.609  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.046  -0.571   0.366  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.418  -0.602  -0.007  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.125  -1.344   1.052  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.038   0.722  -0.120  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.643   1.523  -0.989  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.061   1.107   0.725  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.289   0.838  -1.982  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.207   1.118  -0.482  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.841  -0.256  -1.636  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.619   1.230  -0.668  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.372  -1.654   0.352  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.171  -0.243   1.409  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.558  -1.180  -0.956  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.003  -2.374   0.910  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.782  -1.025   1.988  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.170   2.098   0.970  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    8   17
CONECT    7   18   19
CONECT    8    9    9   10
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007f91fb17e0c8>

N[C@H](CCC(N)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f91fb17e0c8>

InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
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Synonyms
ValueSource
(2R)-2,5-Diamino-5-oxopentanoic acidChEBI
(2R)-2-Amino-4-carbamoylbutanoic acidChEBI
(R)-2,5-Diamino-5-oxopentanoic acidChEBI
D-2-Aminoglutaramic acidChEBI
D-GlutaminChEBI
D-Glutaminsaeure-5-amidChEBI
DGNChEBI
(2R)-2,5-Diamino-5-oxopentanoateGenerator
(2R)-2-Amino-4-carbamoylbutanoateGenerator
(R)-2,5-Diamino-5-oxopentanoateGenerator
D-2-AminoglutaramateGenerator
NutrestoreHMDB
L-GlutamineHMDB
D GlutamineHMDB
L GlutamineHMDB
GlutamineHMDB
Molecular FormulaC5H10N2O3
Average Mass146.1445
Monoisotopic Mass146.069142196
IUPAC Name(2R)-2-amino-4-carbamoylbutanoic acid
Traditional NameD-glutamine
CAS Registry Number5959-95-5
SMILES
N[C@H](CCC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
InChI KeyZDXPYRJPNDTMRX-GSVOUGTGSA-N