Showing metabocard for butanoic acid (MMDBc0054375)

Microbial
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:33 UTC
Update Date2025-10-07 16:08:29 UTC
Metabolite IDMMDBc0054375
Metabolite Identification
Common Namebutanoic acid
Descriptionbutanoic acid is a carboxylic acid. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential roles in various metabolic processes.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564322fafc38>


  Mrv1533004241518322D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x0000564322fafc38>

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3D SDF for #<Metabolite:0x0000564322fafc38>

  Mrv1533004241518322D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0054375

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <INCHI_KEY>
FERIUCNNQQJTOY-UHFFFAOYSA-M

> <FORMULA>
C4H7O2

> <MOLECULAR_WEIGHT>
87.099

> <EXACT_MASS>
87.045153045

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.802521008191256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.7087

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000564322fafc38>
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PDB for #<Metabolite:0x0000564322fafc38>
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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  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                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x0000564322fafc38>
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SMILES for #<Metabolite:0x0000564322fafc38>
CCCC([O-])=O
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INCHI for #<Metabolite:0x0000564322fafc38>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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Synonyms
ValueSource
1-ButanoateChEBI
1-ButyrateChEBI
1-PropanecarboxylateChEBI
ButanateChEBI
ButanoateChEBI
Butanoic acid, ion(1-)ChEBI
CH3-[CH2]2-COO(-)ChEBI
N-ButanoateChEBI
N-ButyrateChEBI
PropanecarboxylateChEBI
PropylformateChEBI
1-Butanoic acidGenerator
1-Butyric acidGenerator
1-Propanecarboxylic acidGenerator
Butanic acidGenerator
Butanoic acidGenerator
Butanoate, ion(1-)Generator
N-Butanoic acidGenerator
N-Butyric acidGenerator
Propanecarboxylic acidGenerator
Propylformic acidGenerator
Butyric acidGenerator
Molecular FormulaC4H7O2
Average Mass87.099
Monoisotopic Mass87.045153045
IUPAC Namebutanoate
Traditional Namebutyrate
CAS Registry NumberNot Available
SMILES
CCCC([O-])=O
InChI Identifier
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChI KeyFERIUCNNQQJTOY-UHFFFAOYSA-M