Showing metabocard for D-homoserine (MMDBc0055867)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:09:22 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055867
Metabolite Identification
Common NameD-homoserine
DescriptionD-Homoserine 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 a significant number of articles have been published on D-Homoserine.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5abd3824e8>


  Mrv1652306172222092D          

  9  8  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  6  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5abd3824e8>

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3D SDF for #<Metabolite:0x00007f5abd3824e8>

  Mrv1652306172222092D          

  9  8  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  6  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0055867

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
UKAUYVFTDYCKQA-GSVOUGTGSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.12

> <EXACT_MASS>
119.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.351303256098255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.8277325124850385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.933083327320805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.223319649729163

> <JCHEM_PKA_STRONGEST_BASIC>
9.159110100742131

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.906399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
D-homoserine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5abd3824e8>
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PDB for #<Metabolite:0x00007f5abd3824e8>
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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       3.644   0.564   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4    5    9                                             
CONECT    4    3    7    8                                                  
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f5abd3824e8>
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SMILES for #<Metabolite:0x00007f5abd3824e8>
[H][C@@](N)(CCO)C(O)=O
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INCHI for #<Metabolite:0x00007f5abd3824e8>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
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Synonyms
ValueSource
(2R)-2-Amino-4-hydroxybutanoic acidChEBI
(2R)-2-Amino-4-hydroxybutanoateGenerator
HomoserineMeSH
Homoserine L-isomerMeSH
L Isomer OF homoserineMeSH
L-Isomer OF homoserineMeSH
Molecular FormulaC4H9NO3
Average Mass119.12
Monoisotopic Mass119.058243154
IUPAC Name(2R)-2-amino-4-hydroxybutanoic acid
Traditional NameD-homoserine
CAS Registry NumberNot Available
SMILES
[H][C@@](N)(CCO)C(O)=O
InChI Identifier
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
InChI KeyUKAUYVFTDYCKQA-GSVOUGTGSA-N