Showing metabocard for pentanoic acid (MMDBc0054628)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:40 UTC
Update Date2025-10-07 16:08:36 UTC
Metabolite IDMMDBc0054628
Metabolite Identification
Common Namepentanoic acid
DescriptionPentanoic acid is a carboxylic acid, specifically a five-carbon fatty acid that plays a role as a metabolite in various biochemical pathways. It is involved in the synthesis of several compounds and has been studied for its applications in materials science and environmental chemistry. For instance, pentanoic acid is utilized as a chain-transfer agent in the formation of magnetic metal-organic frameworks (MOFs) for immobilization on microplates (PMID:40962837 ). Additionally, it is identified as one of the key antimicrobial compounds in metabolite analysis, highlighting its potential biological relevance (PMID:40951493 ). Moreover, pentanoic acid derivatives, such as 4,4'-bipyridinium-N-pentanoic acid, have been incorporated into stable photocatalysts for effective dye degradation in seawater (PMID:40942052 ). The compound also appears in flavor compound analyses, indicating its significance in food chemistry (PMID:40837088 ). Furthermore, 3-methyl pentanoic acid has been shown to suppress gray mold disease by targeting specific cellular pathways in pathogens (PMID:40750846 ). Lastly, pentanoic acid serves as a corrosive medium in studies of carbon steel corrosion, providing insights into the material's degradation processes (PMID:40720238 ).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2e0033c5e0>


  Mrv1533004241518332D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007f2e0033c5e0>

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3D SDF for #<Metabolite:0x00007f2e0033c5e0>

  Mrv1533004241518332D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
MMDBc0054628

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
NQPDZGIKBAWPEJ-UHFFFAOYSA-M

> <FORMULA>
C5H9O2

> <MOLECULAR_WEIGHT>
101.126

> <EXACT_MASS>
101.06080311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.800395458919306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3663274626666666

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.013807378650193

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
37.3097

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valerate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2e0033c5e0>
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PDB for #<Metabolite:0x00007f2e0033c5e0>
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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007f2e0033c5e0>
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SMILES for #<Metabolite:0x00007f2e0033c5e0>
CCCCC([O-])=O
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INCHI for #<Metabolite:0x00007f2e0033c5e0>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
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Synonyms
ValueSource
CH3-[CH2]3-COO(-)ChEBI
N-PropylacetateChEBI
PentanoateChEBI
Pentanoic acid, ion(1-)ChEBI
N-Propylacetic acidGenerator
Pentanoic acidGenerator
Pentanoate, ion(1-)Generator
Valeric acidGenerator
Molecular FormulaC5H9O2
Average Mass101.126
Monoisotopic Mass101.06080311
IUPAC Namepentanoate
Traditional Namevalerate
CAS Registry NumberNot Available
SMILES
CCCCC([O-])=O
InChI Identifier
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
InChI KeyNQPDZGIKBAWPEJ-UHFFFAOYSA-M