Showing metabocard for (2S,4S)-4-hydroxy-4-methylglutamic acid (MMDBc0054846)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:13 UTC
Update Date2022-08-12 20:09:06 UTC
Metabolite IDMMDBc0054846
Metabolite Identification
Common Name(2S,4S)-4-hydroxy-4-methylglutamic acid
DescriptionCHEBI:167901 belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on CHEBI:167901.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e034c8d0>


  Mrv1652306172221362D          

 13 12  0  0  1  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  6  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
  3 13  1  1  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fa4e034c8d0>

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3D SDF for #<Metabolite:0x00007fa4e034c8d0>

  Mrv1652306172221362D          

 13 12  0  0  1  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  6  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
  3 13  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
MMDBc0054846

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1

> <INCHI_KEY>
ONTAOGAXMOTXQW-DZSWIPIPSA-M

> <FORMULA>
C6H10NO5

> <MOLECULAR_WEIGHT>
176.149

> <EXACT_MASS>
176.056446006

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.414241571654232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-4-carboxy-4-hydroxy-4-methylbutanoate

> <JCHEM_LOGP>
-3.8036008460530093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6940483901810173

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.821230131350938

> <JCHEM_PKA_STRONGEST_BASIC>
9.152740155999414

> <JCHEM_POLAR_SURFACE_AREA>
123.68

> <JCHEM_REFRACTIVITY>
48.2867

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-amino-4-carboxy-4-hydroxy-4-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa4e034c8d0>
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PDB for #<Metabolite:0x00007fa4e034c8d0>
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       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   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      -1.127   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.127   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   4.620   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.540   3.080   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    3    6                                                       
CONECT    3    2    4    7   13                                             
CONECT    4    3    8    9                                                  
CONECT    5    6   10   11                                                  
CONECT    6    1    2    5   12                                             
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fa4e034c8d0>
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SMILES for #<Metabolite:0x00007fa4e034c8d0>
[H][C@](N)(C[C@](C)(O)C(O)=O)C([O-])=O
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INCHI for #<Metabolite:0x00007fa4e034c8d0>
InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1
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SynonymsNot Available
Molecular FormulaC6H10NO5
Average Mass176.149
Monoisotopic Mass176.056446006
IUPAC Name(2S,4S)-2-amino-4-carboxy-4-hydroxy-4-methylbutanoate
Traditional Name(2S,4S)-2-amino-4-carboxy-4-hydroxy-4-methylbutanoate
CAS Registry NumberNot Available
SMILES
[H][C@](N)(C[C@](C)(O)C(O)=O)C([O-])=O
InChI Identifier
InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1
InChI KeyONTAOGAXMOTXQW-DZSWIPIPSA-M