Showing metabocard for D-Lactaldehyde (MMDBc0032841)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:01:49 UTC
Update Date2024-04-30 19:54:40 UTC
Metabolite IDMMDBc0032841
Metabolite Identification
Common NameD-Lactaldehyde
DescriptionD- and L-lactaldehyde are also good substrates for aldose reductase. The aldose reductase-catalyzed reduction of methylglyoxal produces 95% acetol, 5% D-lactaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca094d48>


  Mrv0541 02231220392D          

  5  4  0  0  1  0            999 V2000
   12.6308  -11.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -10.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3453  -12.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3453  -13.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -11.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645ca094d48>

HMDB0006458
     RDKit          3D
D-Lactaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1210   -0.3599   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.3454   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0496    1.2757    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.6460    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.5322   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.1621    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.4188   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.3559   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.9363   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.1915    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.5983    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for #<Metabolite:0x00005645ca094d48>


  Mrv0541 02231220392D          

  5  4  0  0  1  0            999 V2000
   12.6308  -11.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -10.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3453  -12.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3453  -13.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0598  -11.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032841

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1

> <INCHI_KEY>
BSABBBMNWQWLLU-GSVOUGTGSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.186454740223683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxypropanal

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.6304457703333334

> <ALOGPS_LOGS>
0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000927735442815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2307254345910668

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.9144

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005645ca094d48>

HMDB0006458
     RDKit          3D
D-Lactaldehyde
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1210   -0.3599   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.3454   -0.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0496    1.2757    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -0.6460    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.5322   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.1621    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.4188   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -0.3559   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.9363   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.1915    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.5983    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  6
  3 10  1  0
  4 11  1  0
M  END
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PDB for #<Metabolite:0x00005645ca094d48>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      23.578 -22.044   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.245 -20.504   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.911 -22.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.911 -24.354   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.245 -22.044   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00005645ca094d48>

COMPND    HMDB0006458
HETATM    1  C1  UNL     1      -1.121  -0.360  -0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.187   0.345  -0.043  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.050   1.276   0.984  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.247  -0.646   0.280  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.495  -1.532  -0.517  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.969   0.162   0.152  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.112  -1.419  -0.036  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.327  -0.356  -1.440  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.457   0.936  -0.961  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.296   2.191   0.718  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.799  -0.598   1.200  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10
CONECT    4    5    5   11
END
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SMILES for #<Metabolite:0x00005645ca094d48>

C[C@@H](O)C=O
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INCHI for #<Metabolite:0x00005645ca094d48>

InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
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Synonyms
ValueSource
D-2-HydroxypropionaldehydeChEBI
(2R)-2-HydroxypropanalHMDB
(R)-LactaldehydeHMDB
Molecular FormulaC3H6O2
Average Mass74.0785
Monoisotopic Mass74.036779436
IUPAC Name(2R)-2-hydroxypropanal
Traditional NameD-lactaldehyde
CAS Registry Number3946-09-6
SMILES
C[C@@H](O)C=O
InChI Identifier
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1
InChI KeyBSABBBMNWQWLLU-GSVOUGTGSA-N