Showing metabocard for L-Glyceraldehyde (MMDBc0030202)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:58:11 UTC
Update Date2022-08-31 17:40:39 UTC
Metabolite IDMMDBc0030202
Metabolite Identification
Common NameL-Glyceraldehyde
DescriptionGlyceraldehyde is a triose monosaccharide with chemical formula C3H6O3. It is the simplest of all common aldoses. It is a sweet colorless crystalline solid that is an intermediate compound in carbohydrate metabolism. The word comes from combining glycerine and aldehyde, as glyceraldehyde is merely glycerine with one hydroxide changed to an aldehyde.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9226ce0710>


  Mrv0541 05311207102D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  6  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9226ce0710>

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3D SDF for #<Metabolite:0x00007f9226ce0710>

  Mrv0541 05311207102D          

  7  6  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030202

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

> <INCHI_KEY>
MNQZXJOMYWMBOU-GSVOUGTGSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.059497774531803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.109409674857876

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.804069324666727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.458099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-(-)-glyceraldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9226ce0710>
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PDB for #<Metabolite:0x00007f9226ce0710>
HEADER    PROTEIN                                 31-MAY-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    6    7                                             
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f9226ce0710>
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SMILES for #<Metabolite:0x00007f9226ce0710>
[H][C@](O)(CO)C=O
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INCHI for #<Metabolite:0x00007f9226ce0710>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
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Synonyms
ValueSource
(S)-2,3-DihydroxypropanalChEBI
L-(-)-GlyceraldehydeChEBI
L-2,3-DihydroxypropanalChEBI
L-2,3-DihydroxypropionaldehydeChEBI
L-AldotrioseChEBI
L-GlyceroseChEBI
Molecular FormulaC3H6O3
Average Mass90.0779
Monoisotopic Mass90.031694058
IUPAC Name(2S)-2,3-dihydroxypropanal
Traditional NameL-(-)-glyceraldehyde
CAS Registry Number497-09-6
SMILES
[H][C@](O)(CO)C=O
InChI Identifier
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
InChI KeyMNQZXJOMYWMBOU-GSVOUGTGSA-N