Showing metabocard for propanoic acid (MMDBc0054645)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:22:22 UTC
Update Date2025-10-07 16:08:36 UTC
Metabolite IDMMDBc0054645
Metabolite Identification
Common Namepropanoic acid
DescriptionPropanoic acid is a carboxylic acid that serves as a key metabolite in various biochemical pathways. Its chemical structure features a three-carbon chain with a carboxyl functional group, which imparts acidic properties and reactivity. In metabolic processes, propanoic acid is involved in the fermentation pathways of certain gut microbiota, contributing to energy production and maintaining gut health. Additionally, propanoic acid derivatives, such as tri-substituted variants, have been studied for their ability to disrupt intermolecular π-π stacking, enhancing solubility in aqueous environments. Specifically, molecular dynamics simulations have demonstrated that these C─O linked groups can achieve an unprecedented aqueous solubility of 1.2 m, along with a significant electron storage capacity of 7.2 m electron concentration and a theoretical capacity of 193.0 Ah L-1 (PMID:41025567 ). This highlights the potential of propanoic acid and its derivatives in various applications, including energy storage and biochemistry.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005624ca277fa0>


  Mrv1533004241518322D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00005624ca277fa0>

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3D SDF for #<Metabolite:0x00005624ca277fa0>

  Mrv1533004241518322D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0054645

> <DATABASE_NAME>
MIME

> <SMILES>
CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

> <INCHI_KEY>
XBDQKXXYIPTUBI-UHFFFAOYSA-M

> <FORMULA>
C3H5O2

> <MOLECULAR_WEIGHT>
73.072

> <EXACT_MASS>
73.029502981

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.845351261822419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanoate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00005624ca277fa0>
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PDB for #<Metabolite:0x00005624ca277fa0>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00005624ca277fa0>
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SMILES for #<Metabolite:0x00005624ca277fa0>
CCC([O-])=O
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INCHI for #<Metabolite:0x00005624ca277fa0>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
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Synonyms
ValueSource
CarboxylatoethaneChEBI
CH3-CH2-COO(-)ChEBI
EtCO2 anionChEBI
EthanecarboxylateChEBI
EthylformateChEBI
MetacetonateChEBI
MethylacetateChEBI
PropanateChEBI
PropanoateChEBI
Propanoic acid, ion(1-)ChEBI
PseudoacetateChEBI
Ethanecarboxylic acidGenerator
Ethylformic acidGenerator
Metacetonic acidGenerator
Methylacetic acidGenerator
Propanic acidGenerator
Propanoic acidGenerator
Propanoate, ion(1-)Generator
Pseudoacetic acidGenerator
Propionic acidGenerator
Molecular FormulaC3H5O2
Average Mass73.072
Monoisotopic Mass73.029502981
IUPAC Namepropanoate
Traditional Namepropionate
CAS Registry NumberNot Available
SMILES
CCC([O-])=O
InChI Identifier
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
InChI KeyXBDQKXXYIPTUBI-UHFFFAOYSA-M