Showing metabocard for Methacrylic acid (MMDBc0060408)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-02-14 16:59:37 UTC
Update Date2023-02-14 16:59:37 UTC
Metabolite IDMMDBc0060408
Metabolite Identification
Common NameMethacrylic acid
Descriptionmethacrylate, also known as methacrylic acid, 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. A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. methacrylate is a weakly acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb710baaa0>


  Mrv1572004251604582D          

  6  5  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
    2.0625    0.7145    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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb710baaa0>

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3D SDF for #<Metabolite:0x00007fdb710baaa0>

  Mrv1572004251604582D          

  6  5  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
    2.0625    0.7145    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
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0060408

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1

> <INCHI_KEY>
CERQOIWHTDAKMF-UHFFFAOYSA-M

> <FORMULA>
C4H5O2

> <MOLECULAR_WEIGHT>
85.083

> <EXACT_MASS>
85.029502981

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.971278012527783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.9284977819999999

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.850525670894635

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
32.485600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb710baaa0>
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PDB for #<Metabolite:0x00007fdb710baaa0>
HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   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    3                                                            
CONECT    2    3                                                            
CONECT    3    1    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:0x00007fdb710baaa0>
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SMILES for #<Metabolite:0x00007fdb710baaa0>
CC(=C)C([O-])=O
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INCHI for #<Metabolite:0x00007fdb710baaa0>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1
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Synonyms
ValueSource
2-Methyl-2-propenoateChEBI
2-Methyl-2-propenoic acid, ion(1-)ChEBI
Methacrylate anionChEBI
Methacrylate(1-)ChEBI
2-Methyl-2-propenoic acidGenerator
2-Methyl-2-propenoate, ion(1-)Generator
Methacrylic acid anionGenerator
Methacrylic acid(1-)Generator
Methacrylic acidGenerator
2-Methylprop-2-enoic acidGenerator
Molecular FormulaC4H5O2
Average Mass85.083
Monoisotopic Mass85.029502981
IUPAC Name2-methylprop-2-enoate
Traditional Namemethacrylate
CAS Registry NumberNot Available
SMILES
CC(=C)C([O-])=O
InChI Identifier
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1
InChI KeyCERQOIWHTDAKMF-UHFFFAOYSA-M