Showing metabocard for propanoic acid (MMDBc0054645)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:22:22 UTC
Update Date2022-08-12 20:09:02 UTC
Metabolite IDMMDBc0054645
Metabolite Identification
Common Namepropanoic acid
Descriptionpropionate, also known as propanic acid or carboxylatoethane, 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. propionate is a weakly acidic compound (based on its pKa). The conjugate base of propionic acid; a key precursor in lipid biosynthesis.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ab21c0>


  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:0x00007f1240ab21c0>

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3D SDF for #<Metabolite:0x00007f1240ab21c0>

  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:0x00007f1240ab21c0>
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PDB for #<Metabolite:0x00007f1240ab21c0>
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:0x00007f1240ab21c0>
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SMILES for #<Metabolite:0x00007f1240ab21c0>
CCC([O-])=O
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INCHI for #<Metabolite:0x00007f1240ab21c0>
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