Showing metabocard for L-threo-α-amino-β, γ-dihydroxybutyric acid (MMDBc0008060)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:02:04 UTC
Update Date2022-08-31 06:28:03 UTC
Metabolite IDMMDBc0008060
Metabolite Identification
Common NameL-threo-α-amino-β, γ-dihydroxybutyric acid
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb505c4350>


  Mrv1652303082006192D          

  9  8  0  0  0  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb505c4350>

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3D SDF for #<Metabolite:0x00007fdb505c4350>

  Mrv1652303082006192D          

  9  8  0  0  0  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008060

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1

> <INCHI_KEY>
JBNUARFQOCGDRK-GBXIJSLDSA-N

> <FORMULA>
C4H9NO4

> <MOLECULAR_WEIGHT>
135.1186

> <EXACT_MASS>
135.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.037439893689232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.517531650626965

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797735282478573

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9232639848113715

> <JCHEM_PKA_STRONGEST_BASIC>
8.62379843972846

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
28.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxythreonine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb505c4350>
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PDB for #<Metabolite:0x00007fdb505c4350>
HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  O   UNK     0       3.334  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.334   0.385   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.667  -1.925   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9    3                                                  
CONECT    3    2    7    4                                                  
CONECT    4    3    8    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb505c4350>
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SMILES for #<Metabolite:0x00007fdb505c4350>
N[C@@H]([C@H](O)CO)C(O)=O
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INCHI for #<Metabolite:0x00007fdb505c4350>
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1
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Synonyms
ValueSource
HydroxythreonineChEBI
alpha-Amino-beta,gamma-dihydroxybutyric acidMeSH
Molecular FormulaC4H9NO4
Average Mass135.1186
Monoisotopic Mass135.053157781
IUPAC Name(2S,3S)-2-amino-3,4-dihydroxybutanoic acid
Traditional Namehydroxythreonine
CAS Registry NumberNot Available
SMILES
N[C@@H]([C@H](O)CO)C(O)=O
InChI Identifier
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1
InChI KeyJBNUARFQOCGDRK-GBXIJSLDSA-N