Showing metabocard for Propanal (MMDBc0000236)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:40:50 UTC
Update Date2024-04-30 19:31:37 UTC
Metabolite IDMMDBc0000236
Metabolite Identification
Common NamePropanal
DescriptionIn organic chemistry, propanal or propionaldehyde is the aldehyde of the 3 carbon propyl group. It has a chemical formula of CH3CH2CHO, and is a structural isomer of propanone. At room temperature, it is a colourless liquid with a slightly irritating, fruity odour.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564af3a6e278>


  Mrv1652309042000292D          

  4  3  0  0  0  0            999 V2000
   -2.1649    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000564af3a6e278>

HMDB0003366
     RDKit          3D
Propanal
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1318    0.0484   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.5609   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.4547    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.5644    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5347    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    0.1072   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0893    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4377    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.9006   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.1699    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
M  END
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3D SDF for #<Metabolite:0x0000564af3a6e278>


  Mrv1652309042000292D          

  4  3  0  0  0  0            999 V2000
   -2.1649    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000236

> <DATABASE_NAME>
MIME

> <SMILES>
CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

> <INCHI_KEY>
NBBJYMSMWIIQGU-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.0791

> <EXACT_MASS>
58.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.364779371580674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanal

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.3185738803333332

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.322359249671507

> <JCHEM_PKA_STRONGEST_BASIC>
-6.938105699195357

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.3452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000564af3a6e278>

HMDB0003366
     RDKit          3D
Propanal
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.1318    0.0484   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.5609   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.4547    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    1.5644    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.5347    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    0.1072   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    1.0893    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4377    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.9006   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.1699    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
M  END
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PDB for #<Metabolite:0x0000564af3a6e278>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -4.041   1.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.375   0.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.708   0.917   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.374   1.687   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x0000564af3a6e278>

COMPND    HMDB0003366
HETATM    1  C1  UNL     1      -1.132   0.048  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.240  -0.561  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.274   0.455   0.171  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.936   1.564   0.470  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.710  -0.535   0.708  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.681   0.107  -0.982  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.049   1.089   0.373  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.357  -1.438   0.537  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.459  -0.901  -1.210  1.00  0.00           H  
HETATM   10  H6  UNL     1       2.306   0.170   0.132  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4    4   10
END
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SMILES for #<Metabolite:0x0000564af3a6e278>

CCC=O
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INCHI for #<Metabolite:0x0000564af3a6e278>

InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
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Synonyms
ValueSource
1-PropanalChEBI
Aldehyde propioniqueChEBI
C2H5CHOChEBI
MethylacetaldehydeChEBI
N-PropanalChEBI
N-PropionaldehydeChEBI
PropaldehydeChEBI
PropanaldehydeChEBI
PropionalChEBI
PropionaldehydeChEBI
Propionic aldehydeChEBI
Propyl aldehydeChEBI
PropylaldehydeChEBI
Propylic aldehydeChEBI
1-PropanoneHMDB
PropanalaldehydeHMDB
ProprionaldehydeHMDB
Propionaldehyde, 1-14C-labeledHMDB
Propionaldehyde, 2-14C-labeledHMDB
Molecular FormulaC3H6O
Average Mass58.0791
Monoisotopic Mass58.041864814
IUPAC Namepropanal
Traditional Namepropionaldehyde
CAS Registry Number123-38-6
SMILES
CCC=O
InChI Identifier
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
InChI KeyNBBJYMSMWIIQGU-UHFFFAOYSA-N