Showing metabocard for Ethanoic acid (MMDBc0057163)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-09 19:20:19 UTC
Update Date2022-12-15 22:52:23 UTC
Metabolite IDMMDBc0057163
Metabolite Identification
Common NameEthanoic acid
DescriptionAcetic acid, also known as glacial acetate or acide acetique, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Acetic acid is a drug which is used to treat infections in the ear canal. Acetic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acetic acid exists in all living species, ranging from bacteria to humans. Acetic acid is a bacon, phenolic, and smoke tasting compound. Outside of the human body,. Acetic acid, with regard to humans, has been found to be associated with several diseases such as irritable bowel syndrome, sepsis, late-onset preeclampsia, and crohn's disease; acetic acid has also been linked to the inborn metabolic disorder maple syrup urine disease. A simple monocarboxylic acid containing two carbons.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4fb522f0>


  Mrv1652303182019222D          

  4  3  0  0  0  0            999 V2000
   -0.0074   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6669    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
  1  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4fb522f0>

HMDB0000042
     RDKit          3D
Acetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8628   -0.1331    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.4946   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.6760   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2845    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.0792   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.4429    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.1957    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9209   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007fdb4fb522f0>


  Mrv1652303182019222D          

  4  3  0  0  0  0            999 V2000
   -0.0074   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6669    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
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057163

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.338057886014139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.643699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb4fb522f0>

HMDB0000042
     RDKit          3D
Acetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.8628   -0.1331    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.4946   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.6760   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.2845    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -0.0792   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.4429    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.1957    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.9209   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
M  END
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PDB for #<Metabolite:0x00007fdb4fb522f0>

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.014  -0.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -1.197   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.018   1.245   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334  -1.245   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007fdb4fb522f0>

COMPND    HMDB0000042
HETATM    1  C1  UNL     1      -0.863  -0.133   0.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.464   0.495  -0.025  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.601   1.676  -0.343  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.598  -0.285   0.162  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.455  -0.079  -0.785  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.383   0.443   0.988  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.790  -1.196   0.447  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.827  -0.921  -0.613  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    3    4
CONECT    4    8
END
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SMILES for #<Metabolite:0x00007fdb4fb522f0>

CC(O)=O
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INCHI for #<Metabolite:0x00007fdb4fb522f0>

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
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Synonyms
ValueSource
Acide acetiqueChEBI
AcOHChEBI
CH3-COOHChEBI
CH3CO2HChEBI
e 260ChEBI
e-260ChEBI
e260ChEBI
EssigsaeureChEBI
Ethanoic acidChEBI
Ethoic acidChEBI
Ethylic acidChEBI
HOAcChEBI
INS no. 260ChEBI
MeCO2hChEBI
MeCOOHChEBI
Methanecarboxylic acidChEBI
Glacial acetic acidKegg
AcetasolKegg
EthanoateGenerator
EthoateGenerator
EthylateGenerator
MethanecarboxylateGenerator
Glacial acetateGenerator
AcetateGenerator
Kyselina octovaHMDB
VinegarHMDB
Vinegar acidHMDB
Acid, aceticHMDB
Acetic acid glacialHMDB
Acid glacial, aceticHMDB
Acid, glacial aceticHMDB
Acetic acid, glacialHMDB
Glacial, acetic acidHMDB
Molecular FormulaC2H4O2
Average Mass60.052
Monoisotopic Mass60.021129372
IUPAC Nameacetic acid
Traditional Nameacetic acid
CAS Registry NumberNot Available
SMILES
CC(O)=O
InChI Identifier
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-N