Showing metabocard for D-erythrose (MMDBc0054424)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:51 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054424
Metabolite Identification
Common NameD-erythrose
DescriptionD-erythrose, also known as L-threose, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. The D-enantiomer of erythrose. D-erythrose is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca5fcf168>


  Mrv0541 09041212402D          

 10  9  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  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
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007feca5fcf168>

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3D SDF for #<Metabolite:0x00007feca5fcf168>

  Mrv0541 09041212402D          

 10  9  0  0  0  0            999 V2000
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  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
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054424

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1

> <INCHI_KEY>
YTBSYETUWUMLBZ-IUYQGCFVSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.664474245554246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3,4-trihydroxybutanal

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.307690679

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.285141418136448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.18773154072887

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9794441397915445

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.420599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythrose

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007feca5fcf168>
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PDB for #<Metabolite:0x00007feca5fcf168>
HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    4    7    9                                             
CONECT    4    2    3    8   10                                             
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007feca5fcf168>
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SMILES for #<Metabolite:0x00007feca5fcf168>
[H][C@@](O)(CO)[C@@]([H])(O)C=O
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INCHI for #<Metabolite:0x00007feca5fcf168>
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
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Synonyms
ValueSource
Erythrose, (r*,s*)-isomerMeSH
Erythrose, (S-(r*,s*))-isomerMeSH
Erythrose, (R-(r*,s*))-isomerMeSH
L-ThreoseMeSH
ThreoseMeSH
D-ThreoseMeSH
ErythroseMeSH
2,3,4-TrihydroxybutanalMeSH
Molecular FormulaC4H8O4
Average Mass120.1039
Monoisotopic Mass120.042258744
IUPAC Name(2R,3R)-2,3,4-trihydroxybutanal
Traditional Nameerythrose
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)C=O
InChI Identifier
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
InChI KeyYTBSYETUWUMLBZ-IUYQGCFVSA-N