Showing metabocard for Acetaldehyde (MMDBc0000178)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:38:44 UTC
Update Date2024-09-28 03:41:24 UTC
Metabolite IDMMDBc0000178
Metabolite Identification
Common NameAcetaldehyde
DescriptionAcetaldehyde is a colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis. Small amounts of acetaldehyde are produced naturally through gut microbial fermentation. Acetaldehyde is produced through the action of alcohol dehydrogenase on ethanol and is somewhat more toxic than ethanol. Acetaldehyde is linked to most of the negative clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver, multiple forms of cancer, and alcoholism. Acetaldehyde is found to be associated with aldehyde dehydrogenase deficiency, which is an inborn error of metabolism. Acetaldehyde has been found to be a metabolite of Bifidobacterium, Helicobacter and Lactobacillus (PMID: 26735439 ; PMID: 11093962 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e0c55e30>


  Mrv1652309042000162D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e0c55e30>

HMDB0000990
     RDKit          3D
Acetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6415    0.0087   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -0.0103    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.0301   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.6840   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.3757    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.9714   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.9434    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46e0c55e30>


  Mrv1652309042000162D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000178

> <DATABASE_NAME>
MIME

> <SMILES>
CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <INCHI_KEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <FORMULA>
C2H4O

> <MOLECULAR_WEIGHT>
44.0526

> <EXACT_MASS>
44.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.482618641060988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetaldehyde

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38196196666666665

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.73469113332386

> <JCHEM_PKA_STRONGEST_BASIC>
-6.868085879188193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
11.718300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46e0c55e30>

HMDB0000990
     RDKit          3D
Acetaldehyde
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6415    0.0087   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -0.0103    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.0301   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.6840   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    0.3757    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.9714   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.9434    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
M  END
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PDB for #<Metabolite:0x00007f46e0c55e30>

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       0.000   0.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.332  -0.255   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.332  -0.255   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f46e0c55e30>

COMPND    HMDB0000990
HETATM    1  C1  UNL     1      -0.642   0.009  -0.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.835  -0.010   0.023  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.505  -1.030  -0.028  1.00  0.00           O  
HETATM    4  H1  UNL     1      -0.949   0.684  -0.850  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.998   0.376   0.966  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.095  -0.971  -0.197  1.00  0.00           H  
HETATM    7  H4  UNL     1       1.344   0.943   0.101  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    3    7
END
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SMILES for #<Metabolite:0x00007f46e0c55e30>

CC=O
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INCHI for #<Metabolite:0x00007f46e0c55e30>

InChI=1S/C2H4O/c1-2-3/h2H,1H3
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Synonyms
ValueSource
AcetaldehydChEBI
AcetaldehydesChEBI
Acetic aldehydeChEBI
AzetaldehydChEBI
EthanalChEBI
Ethyl aldehydeChEBI
AldehydeHMDB
Molecular FormulaC2H4O
Average Mass44.0526
Monoisotopic Mass44.02621475
IUPAC Nameacetaldehyde
Traditional Nameacetaldehyde
CAS Registry Number75-07-0
SMILES
CC=O
InChI Identifier
InChI=1S/C2H4O/c1-2-3/h2H,1H3
InChI KeyIKHGUXGNUITLKF-UHFFFAOYSA-N